8-[(1S,2R)-2-hydroxy-5-iodo-2-methylcyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

C20H28IN5O4S — CID 166888885

IUPAC8-[(1S,2R)-2-hydroxy-5-iodo-2-methylcyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n([C@@H]2C(I)CC[C@@]2(C)O)c1=O
InChIInChI=1S/C20H28IN5O4S/c1-12-10-13-11-22-19(23-14-5-8-25(9-6-14)31(3,29)30)24-17(13)26(18(12)27)16-15(21)4-7-20(16,2)28/h10-11,14-16,28H,4-9H2,1-3H3,(H,22,23,24)/t15?,16-,20-/m1/s1
InChIKeyOEZNLBSGVZLODK-KOIGGSBLSA-N
MW561.45 g/mol
LogP1.83
Rot. Bonds4

About 8-[(1S,2R)-2-hydroxy-5-iodo-2-methylcyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

8-[(1S,2R)-2-hydroxy-5-iodo-2-methylcyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 166888885) has the molecular formula C20H28IN5O4S and a molecular weight of 561.45 g/mol. Its IUPAC name is 8-[(1S,2R)-2-hydroxy-5-iodo-2-methylcyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(1S,2R)-2-hydroxy-5-iodo-2-methylcyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID166888885
Molecular FormulaC20H28IN5O4S
Molecular Weight561.45 g/mol
Exact Mass561.09
IUPAC Name8-[(1S,2R)-2-hydroxy-5-iodo-2-methylcyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n([C@@H]2C(I)CC[C@@]2(C)O)c1=O
InChIInChI=1S/C20H28IN5O4S/c1-12-10-13-11-22-19(23-14-5-8-25(9-6-14)31(3,29)30)24-17(13)26(18(12)27)16-15(21)4-7-20(16,2)28/h10-11,14-16,28H,4-9H2,1-3H3,(H,22,23,24)/t15?,16-,20-/m1/s1
InChIKeyOEZNLBSGVZLODK-KOIGGSBLSA-N
XLogP1.83
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.45
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[(1S,2R)-2-hydroxy-5-iodo-2-methylcyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

8-cyclopentyl-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253054
8-[(1R,3R)-3-hydroxycyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253129
6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 164925501
8-[(1S,2S)-2-hydroxy-2-(trideuteriomethyl)cyclopentyl]-6-(trideuteriomethyl)-2-[[1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 169009191
CID 174093131
CID 174093131
4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-(oxan-4-yl)piperidine-1-sulfonamide
CID 134257192
8-[(1S,2S)-2-hydroxy-2-methylcyclopentyl]-2-[(3,3,4,5,5-pentadeuterio-1-methylsulfonylpiperidin-4-yl)amino]-6-(trideuteriomethyl)pyrido[2,3-d]pyrimidin-7-one
CID 169009380
2-[[4-deuterio-1-(trideuteriomethylsulfonyl)piperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-(trideuteriomethyl)pyrido[2,3-d]pyrimidin-7-one
CID 169009431
6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253136
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-[(1S,3S)-3-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253128
6-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-spiro[2.4]hept-4-en-7-ylpyrido[2,3-d]pyrimidin-7-one
CID 170158909

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2R)-2-hydroxy-5-iodo-2-methylcyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(1S,2R)-2-hydroxy-5-iodo-2-methylcyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (CID 166888885) is 8-[(1S,2R)-2-hydroxy-5-iodo-2-methylcyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[(1S,2R)-2-hydroxy-5-iodo-2-methylcyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(1S,2R)-2-hydroxy-5-iodo-2-methylcyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is Cc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n([C@@H]2C(I)CC[C@@]2(C)O)c1=O.
What is the InChIKey of 8-[(1S,2R)-2-hydroxy-5-iodo-2-methylcyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is OEZNLBSGVZLODK-KOIGGSBLSA-N. The full InChI is InChI=1S/C20H28IN5O4S/c1-12-10-13-11-22-19(23-14-5-8-25(9-6-14)31(3,29)30)24-17(13)26(18(12)27)16-15(21)4-7-20(16,2)28/h10-11,14-16,28H,4-9H2,1-3H3,(H,22,23,24)/t15?,16-,20-/m1/s1.
What are the key properties of 8-[(1S,2R)-2-hydroxy-5-iodo-2-methylcyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
8-[(1S,2R)-2-hydroxy-5-iodo-2-methylcyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 561.45 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,2R)-2-hydroxy-5-iodo-2-methylcyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166888885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).