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

C35H32N6OS — CID 67040519

IUPAC4-(4-aminophenyl)sulfanyl-N-[(1S)-1-naphthalen-2-ylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESCC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H](C)c4ccc5ccccc5c4)ccc3Sc3ccc(N)cc3)ncnc2n1
InChIInChI=1S/C35H32N6OS/c1-21(2)30-16-15-29-33(40-30)37-20-38-34(29)41-31-19-26(10-17-32(31)43-28-13-11-27(36)12-14-28)35(42)39-22(3)24-9-8-23-6-4-5-7-25(23)18-24/h4-22H,36H2,1-3H3,(H,39,42)(H,37,38,40,41)/t22-/m0/s1
InChIKeyOPIJIDXJQIFROQ-QFIPXVFZSA-N
MW584.75 g/mol
LogP8.27
Rot. Bonds8

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

4-(4-aminophenyl)sulfanyl-N-[(1S)-1-naphthalen-2-ylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 67040519) has the molecular formula C35H32N6OS and a molecular weight of 584.75 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-naphthalen-2-ylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfanyl-N-[(1S)-1-naphthalen-2-ylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
PubChem CID67040519
Molecular FormulaC35H32N6OS
Molecular Weight584.75 g/mol
Exact Mass584.24
IUPAC Name4-(4-aminophenyl)sulfanyl-N-[(1S)-1-naphthalen-2-ylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESCC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H](C)c4ccc5ccccc5c4)ccc3Sc3ccc(N)cc3)ncnc2n1
InChIInChI=1S/C35H32N6OS/c1-21(2)30-16-15-29-33(40-30)37-20-38-34(29)41-31-19-26(10-17-32(31)43-28-13-11-27(36)12-14-28)35(42)39-22(3)24-9-8-23-6-4-5-7-25(23)18-24/h4-22H,36H2,1-3H3,(H,39,42)(H,37,38,40,41)/t22-/m0/s1
InChIKeyOPIJIDXJQIFROQ-QFIPXVFZSA-N
XLogP8.27
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 58.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-naphthalen-2-ylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-naphthalen-2-ylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 67040519) is 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-naphthalen-2-ylethyl]-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-naphthalen-2-ylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-naphthalen-2-ylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is CC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H](C)c4ccc5ccccc5c4)ccc3Sc3ccc(N)cc3)ncnc2n1.
What is the InChIKey of 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-naphthalen-2-ylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is OPIJIDXJQIFROQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H32N6OS/c1-21(2)30-16-15-29-33(40-30)37-20-38-34(29)41-31-19-26(10-17-32(31)43-28-13-11-27(36)12-14-28)35(42)39-22(3)24-9-8-23-6-4-5-7-25(23)18-24/h4-22H,36H2,1-3H3,(H,39,42)(H,37,38,40,41)/t22-/m0/s1.
What are the key properties of 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-naphthalen-2-ylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
4-(4-aminophenyl)sulfanyl-N-[(1S)-1-naphthalen-2-ylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 584.75 g/mol, XLogP of 8.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-naphthalen-2-ylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 67040519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).