[4-[2-[(6-fluoro-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-(1-phenylethylcarbamoyl)phenyl]sulfanylphenyl]carbamic acid

C32H29FN6O3S — CID 67041045

IUPAC[4-[2-[(6-fluoro-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-(1-phenylethylcarbamoyl)phenyl]sulfanylphenyl]carbamic acid
SMILESCC(C)c1nc2ncnc(Nc3cc(C(=O)NC(C)c4ccccc4)ccc3Sc3ccc(NC(=O)O)cc3)c2cc1F
InChIInChI=1S/C32H29FN6O3S/c1-18(2)28-25(33)16-24-29(34-17-35-30(24)39-28)38-26-15-21(31(40)36-19(3)20-7-5-4-6-8-20)9-14-27(26)43-23-12-10-22(11-13-23)37-32(41)42/h4-19,37H,1-3H3,(H,36,40)(H,41,42)(H,34,35,38,39)
InChIKeyNEOGAOISHNLULF-UHFFFAOYSA-N
MW596.69 g/mol
LogP7.76
Rot. Bonds9

About [4-[2-[(6-fluoro-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-(1-phenylethylcarbamoyl)phenyl]sulfanylphenyl]carbamic acid

[4-[2-[(6-fluoro-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-(1-phenylethylcarbamoyl)phenyl]sulfanylphenyl]carbamic acid (PubChem CID 67041045) has the molecular formula C32H29FN6O3S and a molecular weight of 596.69 g/mol. Its IUPAC name is [4-[2-[(6-fluoro-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-(1-phenylethylcarbamoyl)phenyl]sulfanylphenyl]carbamic acid.

Molecular Properties

Compound Name[4-[2-[(6-fluoro-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-(1-phenylethylcarbamoyl)phenyl]sulfanylphenyl]carbamic acid
PubChem CID67041045
Molecular FormulaC32H29FN6O3S
Molecular Weight596.69 g/mol
Exact Mass596.20
IUPAC Name[4-[2-[(6-fluoro-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-(1-phenylethylcarbamoyl)phenyl]sulfanylphenyl]carbamic acid
SMILESCC(C)c1nc2ncnc(Nc3cc(C(=O)NC(C)c4ccccc4)ccc3Sc3ccc(NC(=O)O)cc3)c2cc1F
InChIInChI=1S/C32H29FN6O3S/c1-18(2)28-25(33)16-24-29(34-17-35-30(24)39-28)38-26-15-21(31(40)36-19(3)20-7-5-4-6-8-20)9-14-27(26)43-23-12-10-22(11-13-23)37-32(41)42/h4-19,37H,1-3H3,(H,36,40)(H,41,42)(H,34,35,38,39)
InChIKeyNEOGAOISHNLULF-UHFFFAOYSA-N
XLogP7.76
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 57.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [4-[2-[(6-fluoro-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-(1-phenylethylcarbamoyl)phenyl]sulfanylphenyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-[4-[[(1S)-1-phenylethyl]carbamoyl]-2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
CID 67040887
tert-butyl N-[4-[4-[1-(4-methylphenyl)ethylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
CID 67040758
4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 71655710
methyl (2R)-2-[[4-(4-aminophenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzoyl]amino]-2-phenylacetate
CID 67041202
N-(4-bromophenyl)-4-(4-carbamoylphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 69023068
4-(4-aminophenyl)sulfanyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040769
N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzamide
CID 67040950
tert-butyl N-[4-[4-[(4-methylphenyl)methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
CID 67040837
4-(4-aminophenyl)sulfanyl-N-[2-(2-methylphenoxy)propan-2-yl]-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 69264024
4-(4-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67041117
3-(dimethylamino)propyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
CID 67040636
N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]pyrrolidine-2-carboxamide
CID 67040369

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(6-fluoro-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-(1-phenylethylcarbamoyl)phenyl]sulfanylphenyl]carbamic acid?
The IUPAC name of [4-[2-[(6-fluoro-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-(1-phenylethylcarbamoyl)phenyl]sulfanylphenyl]carbamic acid (CID 67041045) is [4-[2-[(6-fluoro-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-(1-phenylethylcarbamoyl)phenyl]sulfanylphenyl]carbamic acid.
What is the SMILES notation for [4-[2-[(6-fluoro-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-(1-phenylethylcarbamoyl)phenyl]sulfanylphenyl]carbamic acid?
The canonical SMILES for [4-[2-[(6-fluoro-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-(1-phenylethylcarbamoyl)phenyl]sulfanylphenyl]carbamic acid is CC(C)c1nc2ncnc(Nc3cc(C(=O)NC(C)c4ccccc4)ccc3Sc3ccc(NC(=O)O)cc3)c2cc1F.
What is the InChIKey of [4-[2-[(6-fluoro-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-(1-phenylethylcarbamoyl)phenyl]sulfanylphenyl]carbamic acid?
The InChIKey is NEOGAOISHNLULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O3S/c1-18(2)28-25(33)16-24-29(34-17-35-30(24)39-28)38-26-15-21(31(40)36-19(3)20-7-5-4-6-8-20)9-14-27(26)43-23-12-10-22(11-13-23)37-32(41)42/h4-19,37H,1-3H3,(H,36,40)(H,41,42)(H,34,35,38,39).
What are the key properties of [4-[2-[(6-fluoro-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-(1-phenylethylcarbamoyl)phenyl]sulfanylphenyl]carbamic acid?
[4-[2-[(6-fluoro-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-(1-phenylethylcarbamoyl)phenyl]sulfanylphenyl]carbamic acid has a molecular weight of 596.69 g/mol, XLogP of 7.76, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(6-fluoro-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-(1-phenylethylcarbamoyl)phenyl]sulfanylphenyl]carbamic acid is sourced from PubChem (CID 67041045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).