2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C22H27N5O — CID 126942389

IUPAC2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCC(C)c1cc(=O)n(CC2CCN(c3nc4c(cc3C#N)CCC4)CC2)cn1
InChIInChI=1S/C22H27N5O/c1-15(2)20-11-21(28)27(14-24-20)13-16-6-8-26(9-7-16)22-18(12-23)10-17-4-3-5-19(17)25-22/h10-11,14-16H,3-9,13H2,1-2H3
InChIKeyNMDJFJHWCYVKLI-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.04
Rot. Bonds4

About 2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 126942389) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID126942389
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCC(C)c1cc(=O)n(CC2CCN(c3nc4c(cc3C#N)CCC4)CC2)cn1
InChIInChI=1S/C22H27N5O/c1-15(2)20-11-21(28)27(14-24-20)13-16-6-8-26(9-7-16)22-18(12-23)10-17-4-3-5-19(17)25-22/h10-11,14-16H,3-9,13H2,1-2H3
InChIKeyNMDJFJHWCYVKLI-UHFFFAOYSA-N
XLogP3.04
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 126863059
3-[[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942429
2-[3-(methoxymethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 64598310
2-[4-[[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]methyl]piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126863346
2-(4-methylazepan-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63627036
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 63267750
3-[[1-(6-methyl-5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942453
3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942191
2-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 63184392
3-[[1-(2-cyclopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942171
3-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942124
3-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942109

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 126942389) is 2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is CC(C)c1cc(=O)n(CC2CCN(c3nc4c(cc3C#N)CCC4)CC2)cn1.
What is the InChIKey of 2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is NMDJFJHWCYVKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-15(2)20-11-21(28)27(14-24-20)13-16-6-8-26(9-7-16)22-18(12-23)10-17-4-3-5-19(17)25-22/h10-11,14-16H,3-9,13H2,1-2H3.
What are the key properties of 2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 377.49 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-oxo-4-propan-2-ylpyrimidin-1-yl)methyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 126942389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).