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

C32H32N6OS — CID 67040579

IUPAC4-(4-aminophenyl)sulfanyl-N-[(1R)-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(Sc2ccc(N)cc2)c(Nc2ncnc3nc(C(C)C)ccc23)c1)c1ccccc1
InChIInChI=1S/C32H32N6OS/c1-4-26(21-8-6-5-7-9-21)38-32(39)22-10-17-29(40-24-13-11-23(33)12-14-24)28(18-22)37-31-25-15-16-27(20(2)3)36-30(25)34-19-35-31/h5-20,26H,4,33H2,1-3H3,(H,38,39)(H,34,35,36,37)/t26-/m1/s1
InChIKeyNUUUFHXWOHVGSN-AREMUKBSSA-N
MW548.72 g/mol
LogP7.51
Rot. Bonds9

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

4-(4-aminophenyl)sulfanyl-N-[(1R)-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 67040579) has the molecular formula C32H32N6OS and a molecular weight of 548.72 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-N-[(1R)-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfanyl-N-[(1R)-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
PubChem CID67040579
Molecular FormulaC32H32N6OS
Molecular Weight548.72 g/mol
Exact Mass548.24
IUPAC Name4-(4-aminophenyl)sulfanyl-N-[(1R)-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESCC[C@@H](NC(=O)c1ccc(Sc2ccc(N)cc2)c(Nc2ncnc3nc(C(C)C)ccc23)c1)c1ccccc1
InChIInChI=1S/C32H32N6OS/c1-4-26(21-8-6-5-7-9-21)38-32(39)22-10-17-29(40-24-13-11-23(33)12-14-24)28(18-22)37-31-25-15-16-27(20(2)3)36-30(25)34-19-35-31/h5-20,26H,4,33H2,1-3H3,(H,38,39)(H,34,35,36,37)/t26-/m1/s1
InChIKeyNUUUFHXWOHVGSN-AREMUKBSSA-N
XLogP7.51
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminophenyl)sulfanyl-N-[(1R)-2-hydroxy-1-methyl-1-phenyl-ethyl]-3-[(7-isopropylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 56927661
N-[4-[4-methyl-2-[(7-propylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]acetamide
CID 57396650
4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040405
3-[(7-isopropylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(1S)-1-phenylethyl]benzamide
CID 67040463
4-(4-aminophenyl)sulfanyl-N-[1-(2-fluorophenyl)ethyl]-3-[(7-isopropylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040475
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
4-(4-aminophenyl)sulfanyl-N-[(1R)-indan-1-yl]-3-[(7-isopropylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040575
4-(4-aminophenyl)sulfanyl-3-[(7-isopropylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-(1-methyl-1-phenyl-ethyl)benzamide
CID 67040637
4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(2-bromophenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040663
4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-bromophenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040668
4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(4-methylphenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040678
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfanyl-N-[(1R)-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of 4-(4-aminophenyl)sulfanyl-N-[(1R)-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 67040579) is 4-(4-aminophenyl)sulfanyl-N-[(1R)-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for 4-(4-aminophenyl)sulfanyl-N-[(1R)-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for 4-(4-aminophenyl)sulfanyl-N-[(1R)-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is CC[C@@H](NC(=O)c1ccc(Sc2ccc(N)cc2)c(Nc2ncnc3nc(C(C)C)ccc23)c1)c1ccccc1.
What is the InChIKey of 4-(4-aminophenyl)sulfanyl-N-[(1R)-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is NUUUFHXWOHVGSN-AREMUKBSSA-N. The full InChI is InChI=1S/C32H32N6OS/c1-4-26(21-8-6-5-7-9-21)38-32(39)22-10-17-29(40-24-13-11-23(33)12-14-24)28(18-22)37-31-25-15-16-27(20(2)3)36-30(25)34-19-35-31/h5-20,26H,4,33H2,1-3H3,(H,38,39)(H,34,35,36,37)/t26-/m1/s1.
What are the key properties of 4-(4-aminophenyl)sulfanyl-N-[(1R)-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
4-(4-aminophenyl)sulfanyl-N-[(1R)-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 548.72 g/mol, XLogP of 7.51, 9 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-[(1R)-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 67040579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).