7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-2-amine

C21H29N5O2S — CID 170267694

IUPAC7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-2-amine
SMILESC=C1C=Cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N1[C@H]1CCCC12CC2
InChIInChI=1S/C21H29N5O2S/c1-15-5-6-16-14-22-20(23-17-7-12-25(13-8-17)29(2,27)28)24-19(16)26(15)18-4-3-9-21(18)10-11-21/h5-6,14,17-18H,1,3-4,7-13H2,2H3,(H,22,23,24)/t18-/m0/s1
InChIKeySHVKPKISYBLMLT-SFHVURJKSA-N
MW415.56 g/mol
LogP2.99
Rot. Bonds4

About 7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-2-amine

7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-2-amine (PubChem CID 170267694) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-2-amine
PubChem CID170267694
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-2-amine
SMILESC=C1C=Cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N1[C@H]1CCCC12CC2
InChIInChI=1S/C21H29N5O2S/c1-15-5-6-16-14-22-20(23-17-7-12-25(13-8-17)29(2,27)28)24-19(16)26(15)18-4-3-9-21(18)10-11-21/h5-6,14,17-18H,1,3-4,7-13H2,2H3,(H,22,23,24)/t18-/m0/s1
InChIKeySHVKPKISYBLMLT-SFHVURJKSA-N
XLogP2.99
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-amine
CID 170267686
8-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
CID 170267689
cis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol
CID 134253044
2-[[1-(methylsulfonimidoyl)piperidin-4-yl]amino]-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-7-one
CID 170158992
N-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-amine
CID 175728686
cis-(1R,2R)-2-[[6-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylcyclopentan-1-ol
CID 169076020
CID 174093131
CID 174093131
(E)-4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one
CID 163795284
4-[4-[[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]but-3-en-2-one
CID 163692438
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
N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 176901310
6,6-dimethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232902

Frequently Asked Questions

What is the IUPAC name of 7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-2-amine (CID 170267694) is 7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-2-amine is C=C1C=Cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N1[C@H]1CCCC12CC2.
What is the InChIKey of 7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-2-amine?
The InChIKey is SHVKPKISYBLMLT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-15-5-6-16-14-22-20(23-17-7-12-25(13-8-17)29(2,27)28)24-19(16)26(15)18-4-3-9-21(18)10-11-21/h5-6,14,17-18H,1,3-4,7-13H2,2H3,(H,22,23,24)/t18-/m0/s1.
What are the key properties of 7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-2-amine?
7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-2-amine has a molecular weight of 415.56 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylidene-N-(1-methylsulfonylpiperidin-4-yl)-8-[(7S)-spiro[2.4]heptan-7-yl]pyrido[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 170267694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).