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

C21H31N5O4S — CID 134253069

IUPAC6-(methoxymethyl)-8-[(1S,2R)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCOCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n([C@H]2CCC[C@H]2C)c1=O
InChIInChI=1S/C21H31N5O4S/c1-14-5-4-6-18(14)26-19-15(11-16(13-30-2)20(26)27)12-22-21(24-19)23-17-7-9-25(10-8-17)31(3,28)29/h11-12,14,17-18H,4-10,13H2,1-3H3,(H,22,23,24)/t14-,18+/m1/s1
InChIKeyKQYUHJHGUAHQIZ-KDOFPFPSSA-N
MW449.58 g/mol
LogP2.13
Rot. Bonds6

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

6-(methoxymethyl)-8-[(1S,2R)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 134253069) has the molecular formula C21H31N5O4S and a molecular weight of 449.58 g/mol. Its IUPAC name is 6-(methoxymethyl)-8-[(1S,2R)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(methoxymethyl)-8-[(1S,2R)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID134253069
Molecular FormulaC21H31N5O4S
Molecular Weight449.58 g/mol
Exact Mass449.21
IUPAC Name6-(methoxymethyl)-8-[(1S,2R)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCOCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n([C@H]2CCC[C@H]2C)c1=O
InChIInChI=1S/C21H31N5O4S/c1-14-5-4-6-18(14)26-19-15(11-16(13-30-2)20(26)27)12-22-21(24-19)23-17-7-9-25(10-8-17)31(3,28)29/h11-12,14,17-18H,4-10,13H2,1-3H3,(H,22,23,24)/t14-,18+/m1/s1
InChIKeyKQYUHJHGUAHQIZ-KDOFPFPSSA-N
XLogP2.13
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[8-[(1R,2S)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile
CID 134257184
ethyl 2-[8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetate
CID 134247619
8-cyclopentyl-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253054
8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458765
6-(difluoromethyl)-8-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 167189811
8-[(1R,3R)-3-hydroxycyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253129
6-chloro-8-[(1S,3S)-3-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253128
CID 174093131
CID 174093131
6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 164925501
8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458968
8-[(1S,2S,3S)-3-hydroxy-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253161
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

Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-8-[(1S,2R)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(methoxymethyl)-8-[(1S,2R)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (CID 134253069) is 6-(methoxymethyl)-8-[(1S,2R)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(methoxymethyl)-8-[(1S,2R)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(methoxymethyl)-8-[(1S,2R)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is COCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n([C@H]2CCC[C@H]2C)c1=O.
What is the InChIKey of 6-(methoxymethyl)-8-[(1S,2R)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is KQYUHJHGUAHQIZ-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H31N5O4S/c1-14-5-4-6-18(14)26-19-15(11-16(13-30-2)20(26)27)12-22-21(24-19)23-17-7-9-25(10-8-17)31(3,28)29/h11-12,14,17-18H,4-10,13H2,1-3H3,(H,22,23,24)/t14-,18+/m1/s1.
What are the key properties of 6-(methoxymethyl)-8-[(1S,2R)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
6-(methoxymethyl)-8-[(1S,2R)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 449.58 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-8-[(1S,2R)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 134253069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).