8-cyclopentyl-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

C27H28N6O2 — CID 155458853

IUPAC8-cyclopentyl-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCN1CCC(c2coc3ccc(Nc4ncc5cc(C#N)c(=O)n(C6CCCC6)c5n4)cc23)CC1
InChIInChI=1S/C27H28N6O2/c1-32-10-8-17(9-11-32)23-16-35-24-7-6-20(13-22(23)24)30-27-29-15-19-12-18(14-28)26(34)33(25(19)31-27)21-4-2-3-5-21/h6-7,12-13,15-17,21H,2-5,8-11H2,1H3,(H,29,30,31)
InChIKeyJKBOMSJHLOOVIB-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.08
Rot. Bonds4

About 8-cyclopentyl-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

8-cyclopentyl-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 155458853) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 8-cyclopentyl-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name8-cyclopentyl-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID155458853
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name8-cyclopentyl-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCN1CCC(c2coc3ccc(Nc4ncc5cc(C#N)c(=O)n(C6CCCC6)c5n4)cc23)CC1
InChIInChI=1S/C27H28N6O2/c1-32-10-8-17(9-11-32)23-16-35-24-7-6-20(13-22(23)24)30-27-29-15-19-12-18(14-28)26(34)33(25(19)31-27)21-4-2-3-5-21/h6-7,12-13,15-17,21H,2-5,8-11H2,1H3,(H,29,30,31)
InChIKeyJKBOMSJHLOOVIB-UHFFFAOYSA-N
XLogP5.08
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-cyclopentyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458581
8-cyclopentyl-2-[[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458828
8-cyclopentyl-2-[4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;4-(1-methylpiperidin-4-yl)aniline
CID 167710440
8-cyclopentyl-7-oxo-2-[(2-piperidin-4-yl-1-benzofuran-5-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458829
8-cyclopentyl-7-oxo-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458377
tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperidine-1-carboxylate
CID 155458479
8-cyclopentyl-7-oxo-2-[(1-oxo-3-piperazin-1-yl-2H-isoquinolin-6-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458784
8-cyclopentyl-7-oxo-2-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458658
8-cyclopentyl-2-[[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458625
8-cyclopentyl-7-oxo-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen
CID 155572426
8-cyclopentyl-7-oxo-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458571
2-[[1-(1-acetylpiperidin-4-yl)indol-5-yl]amino]-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458409

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 8-cyclopentyl-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (CID 155458853) is 8-cyclopentyl-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 8-cyclopentyl-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 8-cyclopentyl-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is CN1CCC(c2coc3ccc(Nc4ncc5cc(C#N)c(=O)n(C6CCCC6)c5n4)cc23)CC1.
What is the InChIKey of 8-cyclopentyl-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is JKBOMSJHLOOVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-32-10-8-17(9-11-32)23-16-35-24-7-6-20(13-22(23)24)30-27-29-15-19-12-18(14-28)26(34)33(25(19)31-27)21-4-2-3-5-21/h6-7,12-13,15-17,21H,2-5,8-11H2,1H3,(H,29,30,31).
What are the key properties of 8-cyclopentyl-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
8-cyclopentyl-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 468.56 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 155458853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).