4-fluorocyclohexan-1-ol;2-[(1-methylsulfanylpiperidin-4-yl)amino]-8H-pyrido[2,3-d]pyrimidin-7-one

C19H28FN5O2S — CID 142289513

IUPAC4-fluorocyclohexan-1-ol;2-[(1-methylsulfanylpiperidin-4-yl)amino]-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCSN1CCC(Nc2ncc3ccc(=O)[nH]c3n2)CC1.OC1CCC(F)CC1
InChIInChI=1S/C13H17N5OS.C6H11FO/c1-20-18-6-4-10(5-7-18)15-13-14-8-9-2-3-11(19)16-12(9)17-13;7-5-1-3-6(8)4-2-5/h2-3,8,10H,4-7H2,1H3,(H2,14,15,16,17,19);5-6,8H,1-4H2
InChIKeyYHTIIUGAPJCEPJ-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.73
Rot. Bonds3

About 4-fluorocyclohexan-1-ol;2-[(1-methylsulfanylpiperidin-4-yl)amino]-8H-pyrido[2,3-d]pyrimidin-7-one

4-fluorocyclohexan-1-ol;2-[(1-methylsulfanylpiperidin-4-yl)amino]-8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 142289513) has the molecular formula C19H28FN5O2S and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-fluorocyclohexan-1-ol;2-[(1-methylsulfanylpiperidin-4-yl)amino]-8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-fluorocyclohexan-1-ol;2-[(1-methylsulfanylpiperidin-4-yl)amino]-8H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID142289513
Molecular FormulaC19H28FN5O2S
Molecular Weight409.53 g/mol
Exact Mass409.19
IUPAC Name4-fluorocyclohexan-1-ol;2-[(1-methylsulfanylpiperidin-4-yl)amino]-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCSN1CCC(Nc2ncc3ccc(=O)[nH]c3n2)CC1.OC1CCC(F)CC1
InChIInChI=1S/C13H17N5OS.C6H11FO/c1-20-18-6-4-10(5-7-18)15-13-14-8-9-2-3-11(19)16-12(9)17-13;7-5-1-3-6(8)4-2-5/h2-3,8,10H,4-7H2,1H3,(H2,14,15,16,17,19);5-6,8H,1-4H2
InChIKeyYHTIIUGAPJCEPJ-UHFFFAOYSA-N
XLogP2.73
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-fluorocyclohexan-1-ol;2-[(1-methylsulfanylpiperidin-4-yl)amino]-8H-pyrido[2,3-d]pyrimidin-7-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-(fluoromethylsulfanyl)piperidin-4-yl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 142289469
2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 134257312
2-[2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]acetamide
CID 142289495
2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 134257214
cyclopentanol;ethane;6-methyl-2-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 142289462
N-(1-methylsulfanylpiperidin-4-yl)-8-pyrrolidin-1-ylquinazolin-2-amine
CID 170740161
2-[(4-hydroxycyclohexyl)amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 118146892
2-[8-cyclohexyl-2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetamide
CID 142289485
8-(8,8-difluoro-6-azaspiro[3.4]octan-2-yl)-6-methyl-N-(1-methylsulfanylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 177186241
2-(2-hydroxyethylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 121470912
2-[7-[(1-methylsulfanylpiperidin-4-yl)amino]-2,6-naphthyridin-1-yl]-2-azaspiro[3.3]heptan-6-ol
CID 172601127
4-(5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)cyclohexan-1-ol
CID 170573052

Frequently Asked Questions

What is the IUPAC name of 4-fluorocyclohexan-1-ol;2-[(1-methylsulfanylpiperidin-4-yl)amino]-8H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-fluorocyclohexan-1-ol;2-[(1-methylsulfanylpiperidin-4-yl)amino]-8H-pyrido[2,3-d]pyrimidin-7-one (CID 142289513) is 4-fluorocyclohexan-1-ol;2-[(1-methylsulfanylpiperidin-4-yl)amino]-8H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-fluorocyclohexan-1-ol;2-[(1-methylsulfanylpiperidin-4-yl)amino]-8H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-fluorocyclohexan-1-ol;2-[(1-methylsulfanylpiperidin-4-yl)amino]-8H-pyrido[2,3-d]pyrimidin-7-one is CSN1CCC(Nc2ncc3ccc(=O)[nH]c3n2)CC1.OC1CCC(F)CC1.
What is the InChIKey of 4-fluorocyclohexan-1-ol;2-[(1-methylsulfanylpiperidin-4-yl)amino]-8H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YHTIIUGAPJCEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS.C6H11FO/c1-20-18-6-4-10(5-7-18)15-13-14-8-9-2-3-11(19)16-12(9)17-13;7-5-1-3-6(8)4-2-5/h2-3,8,10H,4-7H2,1H3,(H2,14,15,16,17,19);5-6,8H,1-4H2.
What are the key properties of 4-fluorocyclohexan-1-ol;2-[(1-methylsulfanylpiperidin-4-yl)amino]-8H-pyrido[2,3-d]pyrimidin-7-one?
4-fluorocyclohexan-1-ol;2-[(1-methylsulfanylpiperidin-4-yl)amino]-8H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 409.53 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorocyclohexan-1-ol;2-[(1-methylsulfanylpiperidin-4-yl)amino]-8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 142289513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).