[2-[2-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(cyclopentylamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-piperidin-1-ylmethanone;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[2-[2-[[[4-[4-(3H-indol-3-yl)piperidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

C153H161N23O11S5 — CID 158425297

IUPAC[2-[2-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(cyclopentylamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-piperidin-1-ylmethanone;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[2-[2-[[[4-[4-(3H-indol-3-yl)piperidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESCOc1cc2nc(NCc3ccccc3Sc3ccccc3CO)nc(N)c2cc1OC.COc1cc2nc(NCc3ccccc3Sc3ccccc3CO)nc(NC3CCCC3)c2cc1OC.O=C(C1CCCN(c2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)C1)N1CCCC1.O=C(C1CCCN(c2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)C1)N1CCCCC1.OCc1ccccc1Sc1ccccc1CNc1nc(N2CCC(C3C=Nc4ccccc43)CC2)c2ccccc2n1
InChIInChI=1S/C35H33N5OS.C33H37N5O2S.C32H35N5O2S.C29H32N4O3S.C24H24N4O3S/c41-23-26-10-2-8-16-33(26)42-32-15-7-1-9-25(32)21-37-35-38-31-14-6-4-12-28(31)34(39-35)40-19-17-24(18-20-40)29-22-36-30-13-5-3-11-27(29)30;39-23-26-12-3-7-17-30(26)41-29-16-6-2-11-24(29)21-34-33-35-28-15-5-4-14-27(28)31(36-33)38-20-10-13-25(22-38)32(40)37-18-8-1-9-19-37;38-22-25-11-2-6-16-29(25)40-28-15-5-1-10-23(28)20-33-32-34-27-14-4-3-13-26(27)30(35-32)37-19-9-12-24(21-37)31(39)36-17-7-8-18-36;1-35-24-15-22-23(16-25(24)36-2)32-29(33-28(22)31-21-11-5-6-12-21)30-17-19-9-3-7-13-26(19)37-27-14-8-4-10-20(27)18-34;1-30-19-11-17-18(12-20(19)31-2)27-24(28-23(17)25)26-13-15-7-3-5-9-21(15)32-22-10-6-4-8-16(22)14-29/h1-16,22,24,29,41H,17-21,23H2,(H,37,38,39);2-7,11-12,14-17,25,39H,1,8-10,13,18-23H2,(H,34,35,36);1-6,10-11,13-16,24,38H,7-9,12,17-22H2,(H,33,34,35);3-4,7-10,13-16,21,34H,5-6,11-12,17-18H2,1-2H3,(H2,30,31,32,33);3-12,29H,13-14H2,1-2H3,(H3,25,26,27,28)
InChIKeyHAYZWDCXBYYRQE-UHFFFAOYSA-N
MW2658.46 g/mol
LogP30.18
Rot. Bonds42

About [2-[2-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(cyclopentylamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-piperidin-1-ylmethanone;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[2-[2-[[[4-[4-(3H-indol-3-yl)piperidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

[2-[2-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(cyclopentylamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-piperidin-1-ylmethanone;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[2-[2-[[[4-[4-(3H-indol-3-yl)piperidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (PubChem CID 158425297) has the molecular formula C153H161N23O11S5 and a molecular weight of 2658.46 g/mol. Its IUPAC name is [2-[2-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(cyclopentylamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-piperidin-1-ylmethanone;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[2-[2-[[[4-[4-(3H-indol-3-yl)piperidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.

Molecular Properties

Compound Name[2-[2-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(cyclopentylamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-piperidin-1-ylmethanone;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[2-[2-[[[4-[4-(3H-indol-3-yl)piperidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
PubChem CID158425297
Molecular FormulaC153H161N23O11S5
Molecular Weight2658.46 g/mol
Exact Mass2656.13
IUPAC Name[2-[2-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(cyclopentylamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-piperidin-1-ylmethanone;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[2-[2-[[[4-[4-(3H-indol-3-yl)piperidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESCOc1cc2nc(NCc3ccccc3Sc3ccccc3CO)nc(N)c2cc1OC.COc1cc2nc(NCc3ccccc3Sc3ccccc3CO)nc(NC3CCCC3)c2cc1OC.O=C(C1CCCN(c2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)C1)N1CCCC1.O=C(C1CCCN(c2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)C1)N1CCCCC1.OCc1ccccc1Sc1ccccc1CNc1nc(N2CCC(C3C=Nc4ccccc43)CC2)c2ccccc2n1
InChIInChI=1S/C35H33N5OS.C33H37N5O2S.C32H35N5O2S.C29H32N4O3S.C24H24N4O3S/c41-23-26-10-2-8-16-33(26)42-32-15-7-1-9-25(32)21-37-35-38-31-14-6-4-12-28(31)34(39-35)40-19-17-24(18-20-40)29-22-36-30-13-5-3-11-27(29)30;39-23-26-12-3-7-17-30(26)41-29-16-6-2-11-24(29)21-34-33-35-28-15-5-4-14-27(28)31(36-33)38-20-10-13-25(22-38)32(40)37-18-8-1-9-19-37;38-22-25-11-2-6-16-29(25)40-28-15-5-1-10-23(28)20-33-32-34-27-14-4-3-13-26(27)30(35-32)37-19-9-12-24(21-37)31(39)36-17-7-8-18-36;1-35-24-15-22-23(16-25(24)36-2)32-29(33-28(22)31-21-11-5-6-12-21)30-17-19-9-3-7-13-26(19)37-27-14-8-4-10-20(27)18-34;1-30-19-11-17-18(12-20(19)31-2)27-24(28-23(17)25)26-13-15-7-3-5-9-21(15)32-22-10-6-4-8-16(22)14-29/h1-16,22,24,29,41H,17-21,23H2,(H,37,38,39);2-7,11-12,14-17,25,39H,1,8-10,13,18-23H2,(H,34,35,36);1-6,10-11,13-16,24,38H,7-9,12,17-22H2,(H,33,34,35);3-4,7-10,13-16,21,34H,5-6,11-12,17-18H2,1-2H3,(H2,30,31,32,33);3-12,29H,13-14H2,1-2H3,(H3,25,26,27,28)
InChIKeyHAYZWDCXBYYRQE-UHFFFAOYSA-N
XLogP30.18
TPSA427.87 Ų
H-Bond Donors12
H-Bond Acceptors37
Rotatable Bonds42
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002658.46
LogP ≤ 530.18
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1037

Analyze [2-[2-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(cyclopentylamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-piperidin-1-ylmethanone;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[2-[2-[[[4-[4-(3H-indol-3-yl)piperidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(cyclopentylamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-piperidin-1-ylmethanone;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[2-[2-[[[4-[4-(3H-indol-3-yl)piperidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The IUPAC name of [2-[2-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(cyclopentylamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-piperidin-1-ylmethanone;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[2-[2-[[[4-[4-(3H-indol-3-yl)piperidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (CID 158425297) is [2-[2-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(cyclopentylamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-piperidin-1-ylmethanone;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[2-[2-[[[4-[4-(3H-indol-3-yl)piperidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.
What is the SMILES notation for [2-[2-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(cyclopentylamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-piperidin-1-ylmethanone;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[2-[2-[[[4-[4-(3H-indol-3-yl)piperidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The canonical SMILES for [2-[2-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(cyclopentylamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-piperidin-1-ylmethanone;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[2-[2-[[[4-[4-(3H-indol-3-yl)piperidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is COc1cc2nc(NCc3ccccc3Sc3ccccc3CO)nc(N)c2cc1OC.COc1cc2nc(NCc3ccccc3Sc3ccccc3CO)nc(NC3CCCC3)c2cc1OC.O=C(C1CCCN(c2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)C1)N1CCCC1.O=C(C1CCCN(c2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)C1)N1CCCCC1.OCc1ccccc1Sc1ccccc1CNc1nc(N2CCC(C3C=Nc4ccccc43)CC2)c2ccccc2n1.
What is the InChIKey of [2-[2-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(cyclopentylamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-piperidin-1-ylmethanone;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[2-[2-[[[4-[4-(3H-indol-3-yl)piperidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The InChIKey is HAYZWDCXBYYRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5OS.C33H37N5O2S.C32H35N5O2S.C29H32N4O3S.C24H24N4O3S/c41-23-26-10-2-8-16-33(26)42-32-15-7-1-9-25(32)21-37-35-38-31-14-6-4-12-28(31)34(39-35)40-19-17-24(18-20-40)29-22-36-30-13-5-3-11-27(29)30;39-23-26-12-3-7-17-30(26)41-29-16-6-2-11-24(29)21-34-33-35-28-15-5-4-14-27(28)31(36-33)38-20-10-13-25(22-38)32(40)37-18-8-1-9-19-37;38-22-25-11-2-6-16-29(25)40-28-15-5-1-10-23(28)20-33-32-34-27-14-4-3-13-26(27)30(35-32)37-19-9-12-24(21-37)31(39)36-17-7-8-18-36;1-35-24-15-22-23(16-25(24)36-2)32-29(33-28(22)31-21-11-5-6-12-21)30-17-19-9-3-7-13-26(19)37-27-14-8-4-10-20(27)18-34;1-30-19-11-17-18(12-20(19)31-2)27-24(28-23(17)25)26-13-15-7-3-5-9-21(15)32-22-10-6-4-8-16(22)14-29/h1-16,22,24,29,41H,17-21,23H2,(H,37,38,39);2-7,11-12,14-17,25,39H,1,8-10,13,18-23H2,(H,34,35,36);1-6,10-11,13-16,24,38H,7-9,12,17-22H2,(H,33,34,35);3-4,7-10,13-16,21,34H,5-6,11-12,17-18H2,1-2H3,(H2,30,31,32,33);3-12,29H,13-14H2,1-2H3,(H3,25,26,27,28).
What are the key properties of [2-[2-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(cyclopentylamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-piperidin-1-ylmethanone;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[2-[2-[[[4-[4-(3H-indol-3-yl)piperidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
[2-[2-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(cyclopentylamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-piperidin-1-ylmethanone;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[2-[2-[[[4-[4-(3H-indol-3-yl)piperidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol has a molecular weight of 2658.46 g/mol, XLogP of 30.18, 42 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]methyl]phenyl]sulfanylphenyl]methanol;[2-[2-[[[4-(cyclopentylamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-piperidin-1-ylmethanone;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;[2-[2-[[[4-[4-(3H-indol-3-yl)piperidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is sourced from PubChem (CID 158425297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).