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

C32H32N6O3S2 — CID 67040463

IUPAC4-[4-(methanesulfonamido)phenyl]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(NS(C)(=O)=O)cc3)ncnc2n1
InChIInChI=1S/C32H32N6O3S2/c1-20(2)27-16-15-26-30(36-27)33-19-34-31(26)37-28-18-23(32(39)35-21(3)22-8-6-5-7-9-22)10-17-29(28)42-25-13-11-24(12-14-25)38-43(4,40)41/h5-21,38H,1-4H3,(H,35,39)(H,33,34,36,37)/t21-/m0/s1
InChIKeyMJHWBTIEXDKVIT-NRFANRHFSA-N
MW612.78 g/mol
LogP6.91
Rot. Bonds10

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

4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 67040463) has the molecular formula C32H32N6O3S2 and a molecular weight of 612.78 g/mol. Its IUPAC name is 4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
PubChem CID67040463
Molecular FormulaC32H32N6O3S2
Molecular Weight612.78 g/mol
Exact Mass612.20
IUPAC Name4-[4-(methanesulfonamido)phenyl]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(NS(C)(=O)=O)cc3)ncnc2n1
InChIInChI=1S/C32H32N6O3S2/c1-20(2)27-16-15-26-30(36-27)33-19-34-31(26)37-28-18-23(32(39)35-21(3)22-8-6-5-7-9-22)10-17-29(28)42-25-13-11-24(12-14-25)38-43(4,40)41/h5-21,38H,1-4H3,(H,35,39)(H,33,34,36,37)/t21-/m0/s1
InChIKeyMJHWBTIEXDKVIT-NRFANRHFSA-N
XLogP6.91
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of 4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 67040463) is 4-[4-(methanesulfonamido)phenyl]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-(methanesulfonamido)phenyl]sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for 4-[4-(methanesulfonamido)phenyl]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(NS(C)(=O)=O)cc3)ncnc2n1.
What is the InChIKey of 4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is MJHWBTIEXDKVIT-NRFANRHFSA-N. The full InChI is InChI=1S/C32H32N6O3S2/c1-20(2)27-16-15-26-30(36-27)33-19-34-31(26)37-28-18-23(32(39)35-21(3)22-8-6-5-7-9-22)10-17-29(28)42-25-13-11-24(12-14-25)38-43(4,40)41/h5-21,38H,1-4H3,(H,35,39)(H,33,34,36,37)/t21-/m0/s1.
What are the key properties of 4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?
4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 612.78 g/mol, XLogP of 6.91, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methanesulfonamido)phenyl]sulfanyl-N-[(1S)-1-phenylethyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 67040463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).