2-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one

C22H31N5O4S — CID 134247578

IUPAC2-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@]1(O)CCC[C@H]1n1c(=O)ccc2cnc(NC3CCN(S(=O)(=O)CC4CC4)CC3)nc21
InChIInChI=1S/C22H31N5O4S/c1-22(29)10-2-3-18(22)27-19(28)7-6-16-13-23-21(25-20(16)27)24-17-8-11-26(12-9-17)32(30,31)14-15-4-5-15/h6-7,13,15,17-18,29H,2-5,8-12,14H2,1H3,(H,23,24,25)/t18-,22-/m1/s1
InChIKeyXZKHOZLKTBKGNZ-XMSQKQJNSA-N
MW461.59 g/mol
LogP1.88
Rot. Bonds6

About 2-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one

2-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 134247578) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID134247578
Molecular FormulaC22H31N5O4S
Molecular Weight461.59 g/mol
Exact Mass461.21
IUPAC Name2-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@]1(O)CCC[C@H]1n1c(=O)ccc2cnc(NC3CCN(S(=O)(=O)CC4CC4)CC3)nc21
InChIInChI=1S/C22H31N5O4S/c1-22(29)10-2-3-18(22)27-19(28)7-6-16-13-23-21(25-20(16)27)24-17-8-11-26(12-9-17)32(30,31)14-15-4-5-15/h6-7,13,15,17-18,29H,2-5,8-12,14H2,1H3,(H,23,24,25)/t18-,22-/m1/s1
InChIKeyXZKHOZLKTBKGNZ-XMSQKQJNSA-N
XLogP1.88
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one (CID 134247578) is 2-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one is C[C@@]1(O)CCC[C@H]1n1c(=O)ccc2cnc(NC3CCN(S(=O)(=O)CC4CC4)CC3)nc21.
What is the InChIKey of 2-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XZKHOZLKTBKGNZ-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H31N5O4S/c1-22(29)10-2-3-18(22)27-19(28)7-6-16-13-23-21(25-20(16)27)24-17-8-11-26(12-9-17)32(30,31)14-15-4-5-15/h6-7,13,15,17-18,29H,2-5,8-12,14H2,1H3,(H,23,24,25)/t18-,22-/m1/s1.
What are the key properties of 2-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?
2-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 461.59 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 134247578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).