6-(difluoromethoxy)-2-[(4-hydroxy-1-methylsulfanylpiperidin-4-yl)amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one

C20H27F2N5O3S — CID 167214135

IUPAC6-(difluoromethoxy)-2-[(4-hydroxy-1-methylsulfanylpiperidin-4-yl)amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCSN1CCC(O)(Nc2ncc3cc(OC(F)F)c(=O)n(C4CCCC4C)c3n2)CC1
InChIInChI=1S/C20H27F2N5O3S/c1-12-4-3-5-14(12)27-16-13(10-15(17(27)28)30-18(21)22)11-23-19(24-16)25-20(29)6-8-26(31-2)9-7-20/h10-12,14,18,29H,3-9H2,1-2H3,(H,23,24,25)
InChIKeyTXMFFOSSMKRWIL-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.23
Rot. Bonds6

About 6-(difluoromethoxy)-2-[(4-hydroxy-1-methylsulfanylpiperidin-4-yl)amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one

6-(difluoromethoxy)-2-[(4-hydroxy-1-methylsulfanylpiperidin-4-yl)amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 167214135) has the molecular formula C20H27F2N5O3S and a molecular weight of 455.53 g/mol. Its IUPAC name is 6-(difluoromethoxy)-2-[(4-hydroxy-1-methylsulfanylpiperidin-4-yl)amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(difluoromethoxy)-2-[(4-hydroxy-1-methylsulfanylpiperidin-4-yl)amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID167214135
Molecular FormulaC20H27F2N5O3S
Molecular Weight455.53 g/mol
Exact Mass455.18
IUPAC Name6-(difluoromethoxy)-2-[(4-hydroxy-1-methylsulfanylpiperidin-4-yl)amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCSN1CCC(O)(Nc2ncc3cc(OC(F)F)c(=O)n(C4CCCC4C)c3n2)CC1
InChIInChI=1S/C20H27F2N5O3S/c1-12-4-3-5-14(12)27-16-13(10-15(17(27)28)30-18(21)22)11-23-19(24-16)25-20(29)6-8-26(31-2)9-7-20/h10-12,14,18,29H,3-9H2,1-2H3,(H,23,24,25)
InChIKeyTXMFFOSSMKRWIL-UHFFFAOYSA-N
XLogP3.23
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-2-[(4-hydroxy-1-methylsulfanylpiperidin-4-yl)amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(difluoromethoxy)-2-[(4-hydroxy-1-methylsulfanylpiperidin-4-yl)amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one (CID 167214135) is 6-(difluoromethoxy)-2-[(4-hydroxy-1-methylsulfanylpiperidin-4-yl)amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(difluoromethoxy)-2-[(4-hydroxy-1-methylsulfanylpiperidin-4-yl)amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(difluoromethoxy)-2-[(4-hydroxy-1-methylsulfanylpiperidin-4-yl)amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one is CSN1CCC(O)(Nc2ncc3cc(OC(F)F)c(=O)n(C4CCCC4C)c3n2)CC1.
What is the InChIKey of 6-(difluoromethoxy)-2-[(4-hydroxy-1-methylsulfanylpiperidin-4-yl)amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is TXMFFOSSMKRWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O3S/c1-12-4-3-5-14(12)27-16-13(10-15(17(27)28)30-18(21)22)11-23-19(24-16)25-20(29)6-8-26(31-2)9-7-20/h10-12,14,18,29H,3-9H2,1-2H3,(H,23,24,25).
What are the key properties of 6-(difluoromethoxy)-2-[(4-hydroxy-1-methylsulfanylpiperidin-4-yl)amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one?
6-(difluoromethoxy)-2-[(4-hydroxy-1-methylsulfanylpiperidin-4-yl)amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 455.53 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-2-[(4-hydroxy-1-methylsulfanylpiperidin-4-yl)amino]-8-(2-methylcyclopentyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 167214135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).