8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

C21H26N6O3S — CID 155458765

IUPAC8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(C#N)c(=O)n(C4C[C@H]5CC[C@@H]4C5)c3n2)CC1
InChIInChI=1S/C21H26N6O3S/c1-31(29,30)26-6-4-17(5-7-26)24-21-23-12-16-10-15(11-22)20(28)27(19(16)25-21)18-9-13-2-3-14(18)8-13/h10,12-14,17-18H,2-9H2,1H3,(H,23,24,25)/t13-,14+,18?/m0/s1
InChIKeyLPSVUUIQIITGGS-BWLUYJDISA-N
MW442.55 g/mol
LogP1.86
Rot. Bonds4

About 8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 155458765) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID155458765
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(C#N)c(=O)n(C4C[C@H]5CC[C@@H]4C5)c3n2)CC1
InChIInChI=1S/C21H26N6O3S/c1-31(29,30)26-6-4-17(5-7-26)24-21-23-12-16-10-15(11-22)20(28)27(19(16)25-21)18-9-13-2-3-14(18)8-13/h10,12-14,17-18H,2-9H2,1H3,(H,23,24,25)/t13-,14+,18?/m0/s1
InChIKeyLPSVUUIQIITGGS-BWLUYJDISA-N
XLogP1.86
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 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) is 8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is CS(=O)(=O)N1CCC(Nc2ncc3cc(C#N)c(=O)n(C4C[C@H]5CC[C@@H]4C5)c3n2)CC1.
What is the InChIKey of 8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is LPSVUUIQIITGGS-BWLUYJDISA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-31(29,30)26-6-4-17(5-7-26)24-21-23-12-16-10-15(11-22)20(28)27(19(16)25-21)18-9-13-2-3-14(18)8-13/h10,12-14,17-18H,2-9H2,1H3,(H,23,24,25)/t13-,14+,18?/m0/s1.
What are the key properties of 8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 442.55 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 155458765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).