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

C32H32N6OS — CID 67040637

IUPAC4-(4-aminophenyl)sulfanyl-N-(2-phenylpropan-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESCC(C)c1ccc2c(Nc3cc(C(=O)NC(C)(C)c4ccccc4)ccc3Sc3ccc(N)cc3)ncnc2n1
InChIInChI=1S/C32H32N6OS/c1-20(2)26-16-15-25-29(36-26)34-19-35-30(25)37-27-18-21(10-17-28(27)40-24-13-11-23(33)12-14-24)31(39)38-32(3,4)22-8-6-5-7-9-22/h5-20H,33H2,1-4H3,(H,38,39)(H,34,35,36,37)
InChIKeyLAMUZXUTHYWTAF-UHFFFAOYSA-N
MW548.72 g/mol
LogP7.29
Rot. Bonds8

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

4-(4-aminophenyl)sulfanyl-N-(2-phenylpropan-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 67040637) has the molecular formula C32H32N6OS and a molecular weight of 548.72 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-N-(2-phenylpropan-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfanyl-N-(2-phenylpropan-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
PubChem CID67040637
Molecular FormulaC32H32N6OS
Molecular Weight548.72 g/mol
Exact Mass548.24
IUPAC Name4-(4-aminophenyl)sulfanyl-N-(2-phenylpropan-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESCC(C)c1ccc2c(Nc3cc(C(=O)NC(C)(C)c4ccccc4)ccc3Sc3ccc(N)cc3)ncnc2n1
InChIInChI=1S/C32H32N6OS/c1-20(2)26-16-15-25-29(36-26)34-19-35-30(25)37-27-18-21(10-17-28(27)40-24-13-11-23(33)12-14-24)31(39)38-32(3,4)22-8-6-5-7-9-22/h5-20H,33H2,1-4H3,(H,38,39)(H,34,35,36,37)
InChIKeyLAMUZXUTHYWTAF-UHFFFAOYSA-N
XLogP7.29
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 57.29
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-(2-phenylpropan-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of 4-(4-aminophenyl)sulfanyl-N-(2-phenylpropan-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 67040637) is 4-(4-aminophenyl)sulfanyl-N-(2-phenylpropan-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for 4-(4-aminophenyl)sulfanyl-N-(2-phenylpropan-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for 4-(4-aminophenyl)sulfanyl-N-(2-phenylpropan-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is CC(C)c1ccc2c(Nc3cc(C(=O)NC(C)(C)c4ccccc4)ccc3Sc3ccc(N)cc3)ncnc2n1.
What is the InChIKey of 4-(4-aminophenyl)sulfanyl-N-(2-phenylpropan-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is LAMUZXUTHYWTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6OS/c1-20(2)26-16-15-25-29(36-26)34-19-35-30(25)37-27-18-21(10-17-28(27)40-24-13-11-23(33)12-14-24)31(39)38-32(3,4)22-8-6-5-7-9-22/h5-20H,33H2,1-4H3,(H,38,39)(H,34,35,36,37).
What are the key properties of 4-(4-aminophenyl)sulfanyl-N-(2-phenylpropan-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
4-(4-aminophenyl)sulfanyl-N-(2-phenylpropan-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 548.72 g/mol, XLogP of 7.29, 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-(2-phenylpropan-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 67040637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).