8-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

C19H22N6O4S — CID 155459013

IUPAC8-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(C#N)c(=O)n(C45CC(O)(C4)C5)c3n2)CC1
InChIInChI=1S/C19H22N6O4S/c1-30(28,29)24-4-2-14(3-5-24)22-17-21-8-13-6-12(7-20)16(26)25(15(13)23-17)18-9-19(27,10-18)11-18/h6,8,14,27H,2-5,9-11H2,1H3,(H,21,22,23)
InChIKeyPOUFXGZFHTZUKL-UHFFFAOYSA-N
MW430.49 g/mol
LogP0.12
Rot. Bonds4

About 8-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

8-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 155459013) has the molecular formula C19H22N6O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is 8-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name8-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID155459013
Molecular FormulaC19H22N6O4S
Molecular Weight430.49 g/mol
Exact Mass430.14
IUPAC Name8-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cc(C#N)c(=O)n(C45CC(O)(C4)C5)c3n2)CC1
InChIInChI=1S/C19H22N6O4S/c1-30(28,29)24-4-2-14(3-5-24)22-17-21-8-13-6-12(7-20)16(26)25(15(13)23-17)18-9-19(27,10-18)11-18/h6,8,14,27H,2-5,9-11H2,1H3,(H,21,22,23)
InChIKeyPOUFXGZFHTZUKL-UHFFFAOYSA-N
XLogP0.12
TPSA141.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 8-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (CID 155459013) is 8-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 8-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 8-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-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(C45CC(O)(C4)C5)c3n2)CC1.
What is the InChIKey of 8-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is POUFXGZFHTZUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4S/c1-30(28,29)24-4-2-14(3-5-24)22-17-21-8-13-6-12(7-20)16(26)25(15(13)23-17)18-9-19(27,10-18)11-18/h6,8,14,27H,2-5,9-11H2,1H3,(H,21,22,23).
What are the key properties of 8-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
8-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 430.49 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 155459013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).