4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

C32H32N6O2S — CID 67040700

IUPAC4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESCOc1cccc([C@H](C)NC(=O)c2ccc(Sc3ccc(N)cc3)c(Nc3ncnc4nc(C(C)C)ccc34)c2)c1
InChIInChI=1S/C32H32N6O2S/c1-19(2)27-14-13-26-30(37-27)34-18-35-31(26)38-28-17-22(8-15-29(28)41-25-11-9-23(33)10-12-25)32(39)36-20(3)21-6-5-7-24(16-21)40-4/h5-20H,33H2,1-4H3,(H,36,39)(H,34,35,37,38)/t20-/m0/s1
InChIKeyAHKDPGJIVXZDKZ-FQEVSTJZSA-N
MW564.72 g/mol
LogP7.12
Rot. Bonds9

About 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 67040700) has the molecular formula C32H32N6O2S and a molecular weight of 564.72 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
PubChem CID67040700
Molecular FormulaC32H32N6O2S
Molecular Weight564.72 g/mol
Exact Mass564.23
IUPAC Name4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESCOc1cccc([C@H](C)NC(=O)c2ccc(Sc3ccc(N)cc3)c(Nc3ncnc4nc(C(C)C)ccc34)c2)c1
InChIInChI=1S/C32H32N6O2S/c1-19(2)27-14-13-26-30(37-27)34-18-35-31(26)38-28-17-22(8-15-29(28)41-25-11-9-23(33)10-12-25)32(39)36-20(3)21-6-5-7-24(16-21)40-4/h5-20H,33H2,1-4H3,(H,36,39)(H,34,35,37,38)/t20-/m0/s1
InChIKeyAHKDPGJIVXZDKZ-FQEVSTJZSA-N
XLogP7.12
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 67040700) is 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is COc1cccc([C@H](C)NC(=O)c2ccc(Sc3ccc(N)cc3)c(Nc3ncnc4nc(C(C)C)ccc34)c2)c1.
What is the InChIKey of 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is AHKDPGJIVXZDKZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H32N6O2S/c1-19(2)27-14-13-26-30(37-27)34-18-35-31(26)38-28-17-22(8-15-29(28)41-25-11-9-23(33)10-12-25)32(39)36-20(3)21-6-5-7-24(16-21)40-4/h5-20H,33H2,1-4H3,(H,36,39)(H,34,35,37,38)/t20-/m0/s1.
What are the key properties of 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 564.72 g/mol, XLogP of 7.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 67040700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).