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

C31H29N5O2S — CID 67040704

IUPAC4-(4-hydroxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESCC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H](C)c4ccccc4)ccc3Sc3ccc(O)cc3)ncnc2n1
InChIInChI=1S/C31H29N5O2S/c1-19(2)26-15-14-25-29(35-26)32-18-33-30(25)36-27-17-22(31(38)34-20(3)21-7-5-4-6-8-21)9-16-28(27)39-24-12-10-23(37)11-13-24/h4-20,37H,1-3H3,(H,34,38)(H,32,33,35,36)/t20-/m0/s1
InChIKeyGJPYAENMCRJCPV-FQEVSTJZSA-N
MW535.67 g/mol
LogP7.24
Rot. Bonds8

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

4-(4-hydroxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 67040704) has the molecular formula C31H29N5O2S and a molecular weight of 535.67 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
PubChem CID67040704
Molecular FormulaC31H29N5O2S
Molecular Weight535.67 g/mol
Exact Mass535.20
IUPAC Name4-(4-hydroxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESCC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H](C)c4ccccc4)ccc3Sc3ccc(O)cc3)ncnc2n1
InChIInChI=1S/C31H29N5O2S/c1-19(2)26-15-14-25-29(35-26)32-18-33-30(25)36-27-17-22(31(38)34-20(3)21-7-5-4-6-8-21)9-16-28(27)39-24-12-10-23(37)11-13-24/h4-20,37H,1-3H3,(H,34,38)(H,32,33,35,36)/t20-/m0/s1
InChIKeyGJPYAENMCRJCPV-FQEVSTJZSA-N
XLogP7.24
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of 4-(4-hydroxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 67040704) is 4-(4-hydroxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for 4-(4-hydroxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for 4-(4-hydroxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is CC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H](C)c4ccccc4)ccc3Sc3ccc(O)cc3)ncnc2n1.
What is the InChIKey of 4-(4-hydroxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is GJPYAENMCRJCPV-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H29N5O2S/c1-19(2)26-15-14-25-29(35-26)32-18-33-30(25)36-27-17-22(31(38)34-20(3)21-7-5-4-6-8-21)9-16-28(27)39-24-12-10-23(37)11-13-24/h4-20,37H,1-3H3,(H,34,38)(H,32,33,35,36)/t20-/m0/s1.
What are the key properties of 4-(4-hydroxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
4-(4-hydroxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 535.67 g/mol, XLogP of 7.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 67040704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).