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

C31H29BrN6OS — CID 67040663

IUPAC4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(2-bromophenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESCC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H](C)c4ccccc4Br)ccc3Sc3ccc(N)cc3)ncnc2n1
InChIInChI=1S/C31H29BrN6OS/c1-18(2)26-14-13-24-29(37-26)34-17-35-30(24)38-27-16-20(8-15-28(27)40-22-11-9-21(33)10-12-22)31(39)36-19(3)23-6-4-5-7-25(23)32/h4-19H,33H2,1-3H3,(H,36,39)(H,34,35,37,38)/t19-/m0/s1
InChIKeyCBHLNPABPBJDPW-IBGZPJMESA-N
MW613.59 g/mol
LogP7.88
Rot. Bonds8

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

4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(2-bromophenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 67040663) has the molecular formula C31H29BrN6OS and a molecular weight of 613.59 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(2-bromophenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(2-bromophenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
PubChem CID67040663
Molecular FormulaC31H29BrN6OS
Molecular Weight613.59 g/mol
Exact Mass612.13
IUPAC Name4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(2-bromophenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESCC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H](C)c4ccccc4Br)ccc3Sc3ccc(N)cc3)ncnc2n1
InChIInChI=1S/C31H29BrN6OS/c1-18(2)26-14-13-24-29(37-26)34-17-35-30(24)38-27-16-20(8-15-28(27)40-22-11-9-21(33)10-12-22)31(39)36-19(3)23-6-4-5-7-25(23)32/h4-19H,33H2,1-3H3,(H,36,39)(H,34,35,37,38)/t19-/m0/s1
InChIKeyCBHLNPABPBJDPW-IBGZPJMESA-N
XLogP7.88
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.59
LogP ≤ 57.88
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-(2-bromophenyl)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-(2-bromophenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 67040663) is 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(2-bromophenyl)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-(2-bromophenyl)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-(2-bromophenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is CC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H](C)c4ccccc4Br)ccc3Sc3ccc(N)cc3)ncnc2n1.
What is the InChIKey of 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(2-bromophenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is CBHLNPABPBJDPW-IBGZPJMESA-N. The full InChI is InChI=1S/C31H29BrN6OS/c1-18(2)26-14-13-24-29(37-26)34-17-35-30(24)38-27-16-20(8-15-28(27)40-22-11-9-21(33)10-12-22)31(39)36-19(3)23-6-4-5-7-25(23)32/h4-19H,33H2,1-3H3,(H,36,39)(H,34,35,37,38)/t19-/m0/s1.
What are the key properties of 4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(2-bromophenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
4-(4-aminophenyl)sulfanyl-N-[(1S)-1-(2-bromophenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 613.59 g/mol, XLogP of 7.88, 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-(2-bromophenyl)ethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 67040663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).