4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-4-yl]benzonitrile

C26H29N7O — CID 163693180

IUPAC4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-4-yl]benzonitrile
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)cc2)c(-c2ccc(N3CCCC3)nc2)c1=O
InChIInChI=1S/C26H29N7O/c1-31-25(34)23(20-8-9-22(29-17-20)32-12-2-3-13-32)24(19-6-4-18(16-27)5-7-19)30-26(31)33-14-10-21(28)11-15-33/h4-9,17,21H,2-3,10-15,28H2,1H3
InChIKeyJUSIKUZMYKFDNF-UHFFFAOYSA-N
MW455.57 g/mol
LogP2.91
Rot. Bonds4

About 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-4-yl]benzonitrile

4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-4-yl]benzonitrile (PubChem CID 163693180) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-4-yl]benzonitrile
PubChem CID163693180
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-4-yl]benzonitrile
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)cc2)c(-c2ccc(N3CCCC3)nc2)c1=O
InChIInChI=1S/C26H29N7O/c1-31-25(34)23(20-8-9-22(29-17-20)32-12-2-3-13-32)24(19-6-4-18(16-27)5-7-19)30-26(31)33-14-10-21(28)11-15-33/h4-9,17,21H,2-3,10-15,28H2,1H3
InChIKeyJUSIKUZMYKFDNF-UHFFFAOYSA-N
XLogP2.91
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
CID 118490179
4-[2-(1,4-diazepan-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
CID 118489137
4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-[4-(methylamino)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483216
4-[2-(4-aminopiperidin-1-yl)-5-(1H-indol-5-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483164
4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
CID 122584008
4-[6-(4-aminopiperidin-1-yl)-3-(1-methylbenzotriazol-5-yl)pyrazin-2-yl]benzonitrile
CID 121283107
4-[6-(4-aminopiperidin-1-yl)-3-[4-(hydroxymethyl)phenyl]-4-methyl-5-oxopyrazin-2-yl]benzonitrile
CID 118614530
4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483109
4-[2-(4-aminopiperidin-1-yl)-5-(2-methylindazol-5-yl)-4-pyridinyl]benzonitrile
CID 118920633
4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(3-methyltriazolo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]benzonitrile
CID 118142172
6-(4-methylazepan-1-yl)pyridine-3-carbonitrile
CID 62045126
1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-4-amine
CID 56686570

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-4-yl]benzonitrile (CID 163693180) is 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-4-yl]benzonitrile is Cn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)cc2)c(-c2ccc(N3CCCC3)nc2)c1=O.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is JUSIKUZMYKFDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O/c1-31-25(34)23(20-8-9-22(29-17-20)32-12-2-3-13-32)24(19-6-4-18(16-27)5-7-19)30-26(31)33-14-10-21(28)11-15-33/h4-9,17,21H,2-3,10-15,28H2,1H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-4-yl]benzonitrile?
4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 455.57 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 163693180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).