[2-[2-[[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]methanol;(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidine-2-carboxamide;[(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-2-yl]methanol

C110H116N18O7S4 — CID 159564067

IUPAC[2-[2-[[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]methanol;(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidine-2-carboxamide;[(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-2-yl]methanol
SMILESCN(C)[C@@H]1CCN(c2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)C1.NC(=O)[C@@H]1CCCN1c1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12.OCc1ccccc1Sc1ccccc1CNc1nc(N2CCCC(CO)C2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(N2CCC[C@H]2CO)c2ccccc2n1
InChIInChI=1S/C28H31N5OS.C28H30N4O2S.C27H27N5O2S.C27H28N4O2S/c1-32(2)22-15-16-33(18-22)27-23-11-5-6-12-24(23)30-28(31-27)29-17-20-9-3-7-13-25(20)35-26-14-8-4-10-21(26)19-34;33-18-20-8-7-15-32(17-20)27-23-11-3-4-12-24(23)30-28(31-27)29-16-21-9-1-5-13-25(21)35-26-14-6-2-10-22(26)19-34;28-25(34)22-12-7-15-32(22)26-20-10-3-4-11-21(20)30-27(31-26)29-16-18-8-1-5-13-23(18)35-24-14-6-2-9-19(24)17-33;32-17-20-9-2-6-14-25(20)34-24-13-5-1-8-19(24)16-28-27-29-23-12-4-3-11-22(23)26(30-27)31-15-7-10-21(31)18-33/h3-14,22,34H,15-19H2,1-2H3,(H,29,30,31);1-6,9-14,20,33-34H,7-8,15-19H2,(H,29,30,31);1-6,8-11,13-14,22,33H,7,12,15-17H2,(H2,28,34)(H,29,30,31);1-6,8-9,11-14,21,32-33H,7,10,15-18H2,(H,28,29,30)/t22-;;22-;21-/m1.00/s1
InChIKeyMGZFFYOFZQTFJH-YTKJTHNZSA-N
MW1930.52 g/mol
LogP19.31
Rot. Bonds32

About [2-[2-[[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]methanol;(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidine-2-carboxamide;[(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-2-yl]methanol

[2-[2-[[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]methanol;(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidine-2-carboxamide;[(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 159564067) has the molecular formula C110H116N18O7S4 and a molecular weight of 1930.52 g/mol. Its IUPAC name is [2-[2-[[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]methanol;(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidine-2-carboxamide;[(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[2-[2-[[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]methanol;(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidine-2-carboxamide;[(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID159564067
Molecular FormulaC110H116N18O7S4
Molecular Weight1930.52 g/mol
Exact Mass1928.82
IUPAC Name[2-[2-[[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]methanol;(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidine-2-carboxamide;[(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-2-yl]methanol
SMILESCN(C)[C@@H]1CCN(c2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)C1.NC(=O)[C@@H]1CCCN1c1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12.OCc1ccccc1Sc1ccccc1CNc1nc(N2CCCC(CO)C2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(N2CCC[C@H]2CO)c2ccccc2n1
InChIInChI=1S/C28H31N5OS.C28H30N4O2S.C27H27N5O2S.C27H28N4O2S/c1-32(2)22-15-16-33(18-22)27-23-11-5-6-12-24(23)30-28(31-27)29-17-20-9-3-7-13-25(20)35-26-14-8-4-10-21(26)19-34;33-18-20-8-7-15-32(17-20)27-23-11-3-4-12-24(23)30-28(31-27)29-16-21-9-1-5-13-25(21)35-26-14-6-2-10-22(26)19-34;28-25(34)22-12-7-15-32(22)26-20-10-3-4-11-21(20)30-27(31-26)29-16-18-8-1-5-13-23(18)35-24-14-6-2-9-19(24)17-33;32-17-20-9-2-6-14-25(20)34-24-13-5-1-8-19(24)16-28-27-29-23-12-4-3-11-22(23)26(30-27)31-15-7-10-21(31)18-33/h3-14,22,34H,15-19H2,1-2H3,(H,29,30,31);1-6,9-14,20,33-34H,7-8,15-19H2,(H,29,30,31);1-6,8-11,13-14,22,33H,7,12,15-17H2,(H2,28,34)(H,29,30,31);1-6,8-9,11-14,21,32-33H,7,10,15-18H2,(H,28,29,30)/t22-;;22-;21-/m1.00/s1
InChIKeyMGZFFYOFZQTFJH-YTKJTHNZSA-N
XLogP19.31
TPSA331.91 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001930.52
LogP ≤ 519.31
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Analyze [2-[2-[[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]methanol;(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidine-2-carboxamide;[(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]methanol;(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidine-2-carboxamide;[(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [2-[2-[[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]methanol;(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidine-2-carboxamide;[(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-2-yl]methanol (CID 159564067) is [2-[2-[[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]methanol;(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidine-2-carboxamide;[(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [2-[2-[[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]methanol;(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidine-2-carboxamide;[(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [2-[2-[[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]methanol;(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidine-2-carboxamide;[(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-2-yl]methanol is CN(C)[C@@H]1CCN(c2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)C1.NC(=O)[C@@H]1CCCN1c1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12.OCc1ccccc1Sc1ccccc1CNc1nc(N2CCCC(CO)C2)c2ccccc2n1.OCc1ccccc1Sc1ccccc1CNc1nc(N2CCC[C@H]2CO)c2ccccc2n1.
What is the InChIKey of [2-[2-[[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]methanol;(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidine-2-carboxamide;[(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is MGZFFYOFZQTFJH-YTKJTHNZSA-N. The full InChI is InChI=1S/C28H31N5OS.C28H30N4O2S.C27H27N5O2S.C27H28N4O2S/c1-32(2)22-15-16-33(18-22)27-23-11-5-6-12-24(23)30-28(31-27)29-17-20-9-3-7-13-25(20)35-26-14-8-4-10-21(26)19-34;33-18-20-8-7-15-32(17-20)27-23-11-3-4-12-24(23)30-28(31-27)29-16-21-9-1-5-13-25(21)35-26-14-6-2-10-22(26)19-34;28-25(34)22-12-7-15-32(22)26-20-10-3-4-11-21(20)30-27(31-26)29-16-18-8-1-5-13-23(18)35-24-14-6-2-9-19(24)17-33;32-17-20-9-2-6-14-25(20)34-24-13-5-1-8-19(24)16-28-27-29-23-12-4-3-11-22(23)26(30-27)31-15-7-10-21(31)18-33/h3-14,22,34H,15-19H2,1-2H3,(H,29,30,31);1-6,9-14,20,33-34H,7-8,15-19H2,(H,29,30,31);1-6,8-11,13-14,22,33H,7,12,15-17H2,(H2,28,34)(H,29,30,31);1-6,8-9,11-14,21,32-33H,7,10,15-18H2,(H,28,29,30)/t22-;;22-;21-/m1.00/s1.
What are the key properties of [2-[2-[[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]methanol;(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidine-2-carboxamide;[(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?
[2-[2-[[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]methanol;(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidine-2-carboxamide;[(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 1930.52 g/mol, XLogP of 19.31, 32 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol;[1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]piperidin-3-yl]methanol;(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidine-2-carboxamide;[(2S)-1-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 159564067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).