8-cyclopentyl-6-(difluoromethyl)-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one

C22H25F2N5O2S — CID 170952228

IUPAC8-cyclopentyl-6-(difluoromethyl)-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(SNCCO)ccc1Nc1ncc2cc(C(F)F)c(=O)n(C3CCCC3)c2n1
InChIInChI=1S/C22H25F2N5O2S/c1-13-10-16(32-26-8-9-30)6-7-18(13)27-22-25-12-14-11-17(19(23)24)21(31)29(20(14)28-22)15-4-2-3-5-15/h6-7,10-12,15,19,26,30H,2-5,8-9H2,1H3,(H,25,27,28)
InChIKeyVRVOQESXVUNOFB-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.49
Rot. Bonds8

About 8-cyclopentyl-6-(difluoromethyl)-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one

8-cyclopentyl-6-(difluoromethyl)-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 170952228) has the molecular formula C22H25F2N5O2S and a molecular weight of 461.54 g/mol. Its IUPAC name is 8-cyclopentyl-6-(difluoromethyl)-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-6-(difluoromethyl)-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID170952228
Molecular FormulaC22H25F2N5O2S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Name8-cyclopentyl-6-(difluoromethyl)-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(SNCCO)ccc1Nc1ncc2cc(C(F)F)c(=O)n(C3CCCC3)c2n1
InChIInChI=1S/C22H25F2N5O2S/c1-13-10-16(32-26-8-9-30)6-7-18(13)27-22-25-12-14-11-17(19(23)24)21(31)29(20(14)28-22)15-4-2-3-5-15/h6-7,10-12,15,19,26,30H,2-5,8-9H2,1H3,(H,25,27,28)
InChIKeyVRVOQESXVUNOFB-UHFFFAOYSA-N
XLogP4.49
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-cyclopentyl-6-(difluoromethyl)-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one 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

6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one
CID 170951887
ethane;6-(1-fluoroethyl)-8-(2-hydroxycyclopentyl)-2-[2-methyl-4-(methylaminosulfanyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 170952400
2-(4-tert-butylsulfanyl-2-methylanilino)-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one;ethane
CID 170953967
8-cyclopentyl-6-(difluoromethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171598812
6-chloro-8-cyclopentyl-2-[2-methyl-4-(2-methylpropylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171598517
N-[5-[(E)-2-chloroprop-1-enyl]-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrimidin-4-yl]-N-cyclopentylformamide
CID 170953533
4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-ethyl-3-methylbenzenesulfonamide
CID 170952792
4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,3-dimethylbenzenesulfinamide;ethane
CID 170952194
4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-cyclohexyl-3-methylbenzenesulfonamide
CID 174308510
6-chloro-8-cyclopentyl-2-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one
CID 174308141
6-chloro-8-cyclopentyl-2-[2-methyl-4-[(R)-(4-methylcyclohexyl)sulfinyl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 174316051
8-cyclopentyl-2-(2-methyl-4-sulfanylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 166117995

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-6-(difluoromethyl)-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopentyl-6-(difluoromethyl)-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one (CID 170952228) is 8-cyclopentyl-6-(difluoromethyl)-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclopentyl-6-(difluoromethyl)-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopentyl-6-(difluoromethyl)-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one is Cc1cc(SNCCO)ccc1Nc1ncc2cc(C(F)F)c(=O)n(C3CCCC3)c2n1.
What is the InChIKey of 8-cyclopentyl-6-(difluoromethyl)-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is VRVOQESXVUNOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O2S/c1-13-10-16(32-26-8-9-30)6-7-18(13)27-22-25-12-14-11-17(19(23)24)21(31)29(20(14)28-22)15-4-2-3-5-15/h6-7,10-12,15,19,26,30H,2-5,8-9H2,1H3,(H,25,27,28).
What are the key properties of 8-cyclopentyl-6-(difluoromethyl)-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one?
8-cyclopentyl-6-(difluoromethyl)-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 461.54 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-6-(difluoromethyl)-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170952228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).