ethane;6-(1-fluoroethyl)-8-(2-hydroxycyclopentyl)-2-[2-methyl-4-(methylaminosulfanyl)anilino]pyrido[2,3-d]pyrimidin-7-one

C24H32FN5O2S — CID 170952400

IUPACethane;6-(1-fluoroethyl)-8-(2-hydroxycyclopentyl)-2-[2-methyl-4-(methylaminosulfanyl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCC.CNSc1ccc(Nc2ncc3cc(C(C)F)c(=O)n(C4CCCC4O)c3n2)c(C)c1
InChIInChI=1S/C22H26FN5O2S.C2H6/c1-12-9-15(31-24-3)7-8-17(12)26-22-25-11-14-10-16(13(2)23)21(30)28(20(14)27-22)18-5-4-6-19(18)29;1-2/h7-11,13,18-19,24,29H,4-6H2,1-3H3,(H,25,26,27);1-2H3
InChIKeyPVZSPVZGQPYQHQ-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.21
Rot. Bonds6

About ethane;6-(1-fluoroethyl)-8-(2-hydroxycyclopentyl)-2-[2-methyl-4-(methylaminosulfanyl)anilino]pyrido[2,3-d]pyrimidin-7-one

ethane;6-(1-fluoroethyl)-8-(2-hydroxycyclopentyl)-2-[2-methyl-4-(methylaminosulfanyl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 170952400) has the molecular formula C24H32FN5O2S and a molecular weight of 473.62 g/mol. Its IUPAC name is ethane;6-(1-fluoroethyl)-8-(2-hydroxycyclopentyl)-2-[2-methyl-4-(methylaminosulfanyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Nameethane;6-(1-fluoroethyl)-8-(2-hydroxycyclopentyl)-2-[2-methyl-4-(methylaminosulfanyl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID170952400
Molecular FormulaC24H32FN5O2S
Molecular Weight473.62 g/mol
Exact Mass473.23
IUPAC Nameethane;6-(1-fluoroethyl)-8-(2-hydroxycyclopentyl)-2-[2-methyl-4-(methylaminosulfanyl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCC.CNSc1ccc(Nc2ncc3cc(C(C)F)c(=O)n(C4CCCC4O)c3n2)c(C)c1
InChIInChI=1S/C22H26FN5O2S.C2H6/c1-12-9-15(31-24-3)7-8-17(12)26-22-25-11-14-10-16(13(2)23)21(30)28(20(14)27-22)18-5-4-6-19(18)29;1-2/h7-11,13,18-19,24,29H,4-6H2,1-3H3,(H,25,26,27);1-2H3
InChIKeyPVZSPVZGQPYQHQ-UHFFFAOYSA-N
XLogP5.21
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-cyclopentyl-6-(difluoromethyl)-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one
CID 170952228
6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one
CID 170951887
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
7'-(3-hydroxycyclohexyl)-2'-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 170951782
4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,3-dimethylbenzenesulfinamide;ethane
CID 170952194
6-(difluoromethyl)-2-(4-ethylsulfinyl-2-methylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 170954312
6-(1-fluoroethyl)-8-[(4R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 170267728
6-chloro-8-cyclopentyl-2-[2-methyl-4-(2-methylpropylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171598517
4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzenesulfinamide
CID 170953422
8-cyclopentyl-2-(2-methyl-4-sulfanylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 166117995
6-chloro-8-cyclopentyl-2-[2-methyl-4-[(R)-(4-methylcyclohexyl)sulfinyl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 174316051

Frequently Asked Questions

What is the IUPAC name of ethane;6-(1-fluoroethyl)-8-(2-hydroxycyclopentyl)-2-[2-methyl-4-(methylaminosulfanyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of ethane;6-(1-fluoroethyl)-8-(2-hydroxycyclopentyl)-2-[2-methyl-4-(methylaminosulfanyl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 170952400) is ethane;6-(1-fluoroethyl)-8-(2-hydroxycyclopentyl)-2-[2-methyl-4-(methylaminosulfanyl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for ethane;6-(1-fluoroethyl)-8-(2-hydroxycyclopentyl)-2-[2-methyl-4-(methylaminosulfanyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for ethane;6-(1-fluoroethyl)-8-(2-hydroxycyclopentyl)-2-[2-methyl-4-(methylaminosulfanyl)anilino]pyrido[2,3-d]pyrimidin-7-one is CC.CNSc1ccc(Nc2ncc3cc(C(C)F)c(=O)n(C4CCCC4O)c3n2)c(C)c1.
What is the InChIKey of ethane;6-(1-fluoroethyl)-8-(2-hydroxycyclopentyl)-2-[2-methyl-4-(methylaminosulfanyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PVZSPVZGQPYQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S.C2H6/c1-12-9-15(31-24-3)7-8-17(12)26-22-25-11-14-10-16(13(2)23)21(30)28(20(14)27-22)18-5-4-6-19(18)29;1-2/h7-11,13,18-19,24,29H,4-6H2,1-3H3,(H,25,26,27);1-2H3.
What are the key properties of ethane;6-(1-fluoroethyl)-8-(2-hydroxycyclopentyl)-2-[2-methyl-4-(methylaminosulfanyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
ethane;6-(1-fluoroethyl)-8-(2-hydroxycyclopentyl)-2-[2-methyl-4-(methylaminosulfanyl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 473.62 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(1-fluoroethyl)-8-(2-hydroxycyclopentyl)-2-[2-methyl-4-(methylaminosulfanyl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170952400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).