4-[[3-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]naphthalen-1-yl]amino]-N-propylpiperidine-1-carboxamide;2-[2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]ethylsulfanyl]ethanol;4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-N-methylpiperidine-1-carboxamide;[2-[2-[[[4-(piperidin-4-ylamino)naphthalen-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

C117H129N17O7S5 — CID 158744953

IUPAC4-[[3-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]naphthalen-1-yl]amino]-N-propylpiperidine-1-carboxamide;2-[2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]ethylsulfanyl]ethanol;4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-N-methylpiperidine-1-carboxamide;[2-[2-[[[4-(piperidin-4-ylamino)naphthalen-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESCCCNC(=O)N1CCC(Nc2cc(NCc3ccccc3Sc3ccccc3CO)cc3ccccc23)CC1.CNC(=O)N1CCC(Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)CC1.OCCSCCNc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12.OCc1ccccc1Sc1ccccc1CNc1cc(NC2CCNCC2)c2ccccc2c1
InChIInChI=1S/C33H38N4O2S.C29H32N6O2S.C29H31N3OS.C26H28N4O2S2/c1-2-17-34-33(39)37-18-15-27(16-19-37)36-30-21-28(20-24-9-3-6-12-29(24)30)35-22-25-10-4-7-13-31(25)40-32-14-8-5-11-26(32)23-38;1-30-29(37)35-16-14-22(15-17-35)32-27-23-10-4-5-11-24(23)33-28(34-27)31-18-20-8-2-6-12-25(20)38-26-13-7-3-9-21(26)19-36;33-20-23-9-3-6-12-29(23)34-28-11-5-2-8-22(28)19-31-25-17-21-7-1-4-10-26(21)27(18-25)32-24-13-15-30-16-14-24;31-14-16-33-15-13-27-25-21-9-3-4-10-22(21)29-26(30-25)28-17-19-7-1-5-11-23(19)34-24-12-6-2-8-20(24)18-32/h3-14,20-21,27,35-36,38H,2,15-19,22-23H2,1H3,(H,34,39);2-13,22,36H,14-19H2,1H3,(H,30,37)(H2,31,32,33,34);1-12,17-18,24,30-33H,13-16,19-20H2;1-12,31-32H,13-18H2,(H2,27,28,29,30)
InChIKeyIMTRKGLLRNXGQR-UHFFFAOYSA-N
MW2045.77 g/mol
LogP23.47
Rot. Bonds38

About 4-[[3-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]naphthalen-1-yl]amino]-N-propylpiperidine-1-carboxamide;2-[2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]ethylsulfanyl]ethanol;4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-N-methylpiperidine-1-carboxamide;[2-[2-[[[4-(piperidin-4-ylamino)naphthalen-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

4-[[3-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]naphthalen-1-yl]amino]-N-propylpiperidine-1-carboxamide;2-[2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]ethylsulfanyl]ethanol;4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-N-methylpiperidine-1-carboxamide;[2-[2-[[[4-(piperidin-4-ylamino)naphthalen-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (PubChem CID 158744953) has the molecular formula C117H129N17O7S5 and a molecular weight of 2045.77 g/mol. Its IUPAC name is 4-[[3-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]naphthalen-1-yl]amino]-N-propylpiperidine-1-carboxamide;2-[2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]ethylsulfanyl]ethanol;4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-N-methylpiperidine-1-carboxamide;[2-[2-[[[4-(piperidin-4-ylamino)naphthalen-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.

Molecular Properties

Compound Name4-[[3-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]naphthalen-1-yl]amino]-N-propylpiperidine-1-carboxamide;2-[2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]ethylsulfanyl]ethanol;4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-N-methylpiperidine-1-carboxamide;[2-[2-[[[4-(piperidin-4-ylamino)naphthalen-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
PubChem CID158744953
Molecular FormulaC117H129N17O7S5
Molecular Weight2045.77 g/mol
Exact Mass2043.89
IUPAC Name4-[[3-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]naphthalen-1-yl]amino]-N-propylpiperidine-1-carboxamide;2-[2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]ethylsulfanyl]ethanol;4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-N-methylpiperidine-1-carboxamide;[2-[2-[[[4-(piperidin-4-ylamino)naphthalen-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESCCCNC(=O)N1CCC(Nc2cc(NCc3ccccc3Sc3ccccc3CO)cc3ccccc23)CC1.CNC(=O)N1CCC(Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)CC1.OCCSCCNc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12.OCc1ccccc1Sc1ccccc1CNc1cc(NC2CCNCC2)c2ccccc2c1
InChIInChI=1S/C33H38N4O2S.C29H32N6O2S.C29H31N3OS.C26H28N4O2S2/c1-2-17-34-33(39)37-18-15-27(16-19-37)36-30-21-28(20-24-9-3-6-12-29(24)30)35-22-25-10-4-7-13-31(25)40-32-14-8-5-11-26(32)23-38;1-30-29(37)35-16-14-22(15-17-35)32-27-23-10-4-5-11-24(23)33-28(34-27)31-18-20-8-2-6-12-25(20)38-26-13-7-3-9-21(26)19-36;33-20-23-9-3-6-12-29(23)34-28-11-5-2-8-22(28)19-31-25-17-21-7-1-4-10-26(21)27(18-25)32-24-13-15-30-16-14-24;31-14-16-33-15-13-27-25-21-9-3-4-10-22(21)29-26(30-25)28-17-19-7-1-5-11-23(19)34-24-12-6-2-8-20(24)18-32/h3-14,20-21,27,35-36,38H,2,15-19,22-23H2,1H3,(H,34,39);2-13,22,36H,14-19H2,1H3,(H,30,37)(H2,31,32,33,34);1-12,17-18,24,30-33H,13-16,19-20H2;1-12,31-32H,13-18H2,(H2,27,28,29,30)
InChIKeyIMTRKGLLRNXGQR-UHFFFAOYSA-N
XLogP23.47
TPSA325.66 Ų
H-Bond Donors16
H-Bond Acceptors25
Rotatable Bonds38
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002045.77
LogP ≤ 523.47
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[3-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]naphthalen-1-yl]amino]-N-propylpiperidine-1-carboxamide;2-[2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]ethylsulfanyl]ethanol;4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-N-methylpiperidine-1-carboxamide;[2-[2-[[[4-(piperidin-4-ylamino)naphthalen-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol with MolForge

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Related Compounds

4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide
CID 58966869
3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol
CID 58966833
[1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol
CID 58966878
[2-[2-[4-(cyclopentylamino)quinazolin-2-yl]phenyl]sulfanylphenyl]methanol
CID 59682609
4-hydroxy-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid
CID 58966887
(3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol
CID 58966837
[2-[2-[[[4-[(6-fluoro-1,3-benzoxathiol-2-yl)amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966835
4-N-cyclopropyl-2-N-ethylquinazoline-2,4-diamine
CID 80769963
1-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 133366706
2-N-[[3-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-pyrazol-5-yl]methyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine
CID 135231809
4-N-cyclopentyl-2-N-[(3-phenoxyphenyl)methyl]quinazoline-2,4-diamine;4-N-cyclopentyl-2-N-(4-phenoxyphenyl)quinazoline-2,4-diamine;4-N-cyclopentyl-2-N-(2-phenylsulfanylphenyl)quinazoline-2,4-diamine;[2-[2-[[[4-(oxan-4-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 159968112
[2-[2-[[[4-[[4-(hydroxymethyl)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966821

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]naphthalen-1-yl]amino]-N-propylpiperidine-1-carboxamide;2-[2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]ethylsulfanyl]ethanol;4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-N-methylpiperidine-1-carboxamide;[2-[2-[[[4-(piperidin-4-ylamino)naphthalen-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The IUPAC name of 4-[[3-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]naphthalen-1-yl]amino]-N-propylpiperidine-1-carboxamide;2-[2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]ethylsulfanyl]ethanol;4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-N-methylpiperidine-1-carboxamide;[2-[2-[[[4-(piperidin-4-ylamino)naphthalen-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (CID 158744953) is 4-[[3-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]naphthalen-1-yl]amino]-N-propylpiperidine-1-carboxamide;2-[2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]ethylsulfanyl]ethanol;4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-N-methylpiperidine-1-carboxamide;[2-[2-[[[4-(piperidin-4-ylamino)naphthalen-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.
What is the SMILES notation for 4-[[3-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]naphthalen-1-yl]amino]-N-propylpiperidine-1-carboxamide;2-[2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]ethylsulfanyl]ethanol;4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-N-methylpiperidine-1-carboxamide;[2-[2-[[[4-(piperidin-4-ylamino)naphthalen-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The canonical SMILES for 4-[[3-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]naphthalen-1-yl]amino]-N-propylpiperidine-1-carboxamide;2-[2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]ethylsulfanyl]ethanol;4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-N-methylpiperidine-1-carboxamide;[2-[2-[[[4-(piperidin-4-ylamino)naphthalen-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is CCCNC(=O)N1CCC(Nc2cc(NCc3ccccc3Sc3ccccc3CO)cc3ccccc23)CC1.CNC(=O)N1CCC(Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)CC1.OCCSCCNc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12.OCc1ccccc1Sc1ccccc1CNc1cc(NC2CCNCC2)c2ccccc2c1.
What is the InChIKey of 4-[[3-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]naphthalen-1-yl]amino]-N-propylpiperidine-1-carboxamide;2-[2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]ethylsulfanyl]ethanol;4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-N-methylpiperidine-1-carboxamide;[2-[2-[[[4-(piperidin-4-ylamino)naphthalen-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The InChIKey is IMTRKGLLRNXGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O2S.C29H32N6O2S.C29H31N3OS.C26H28N4O2S2/c1-2-17-34-33(39)37-18-15-27(16-19-37)36-30-21-28(20-24-9-3-6-12-29(24)30)35-22-25-10-4-7-13-31(25)40-32-14-8-5-11-26(32)23-38;1-30-29(37)35-16-14-22(15-17-35)32-27-23-10-4-5-11-24(23)33-28(34-27)31-18-20-8-2-6-12-25(20)38-26-13-7-3-9-21(26)19-36;33-20-23-9-3-6-12-29(23)34-28-11-5-2-8-22(28)19-31-25-17-21-7-1-4-10-26(21)27(18-25)32-24-13-15-30-16-14-24;31-14-16-33-15-13-27-25-21-9-3-4-10-22(21)29-26(30-25)28-17-19-7-1-5-11-23(19)34-24-12-6-2-8-20(24)18-32/h3-14,20-21,27,35-36,38H,2,15-19,22-23H2,1H3,(H,34,39);2-13,22,36H,14-19H2,1H3,(H,30,37)(H2,31,32,33,34);1-12,17-18,24,30-33H,13-16,19-20H2;1-12,31-32H,13-18H2,(H2,27,28,29,30).
What are the key properties of 4-[[3-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]naphthalen-1-yl]amino]-N-propylpiperidine-1-carboxamide;2-[2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]ethylsulfanyl]ethanol;4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-N-methylpiperidine-1-carboxamide;[2-[2-[[[4-(piperidin-4-ylamino)naphthalen-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
4-[[3-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]naphthalen-1-yl]amino]-N-propylpiperidine-1-carboxamide;2-[2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]ethylsulfanyl]ethanol;4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-N-methylpiperidine-1-carboxamide;[2-[2-[[[4-(piperidin-4-ylamino)naphthalen-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol has a molecular weight of 2045.77 g/mol, XLogP of 23.47, 38 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]naphthalen-1-yl]amino]-N-propylpiperidine-1-carboxamide;2-[2-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]ethylsulfanyl]ethanol;4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-N-methylpiperidine-1-carboxamide;[2-[2-[[[4-(piperidin-4-ylamino)naphthalen-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is sourced from PubChem (CID 158744953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).