2-[6-[benzyl(methyl)amino]-2-pyridinyl]-2-[2-(cyclopentylamino)-5-methylpyrimidin-4-yl]acetonitrile

C25H28N6 — CID 11350463

IUPAC2-[6-[benzyl(methyl)amino]-2-pyridinyl]-2-[2-(cyclopentylamino)-5-methylpyrimidin-4-yl]acetonitrile
SMILESCc1cnc(NC2CCCC2)nc1C(C#N)c1cccc(N(C)Cc2ccccc2)n1
InChIInChI=1S/C25H28N6/c1-18-16-27-25(28-20-11-6-7-12-20)30-24(18)21(15-26)22-13-8-14-23(29-22)31(2)17-19-9-4-3-5-10-19/h3-5,8-10,13-14,16,20-21H,6-7,11-12,17H2,1-2H3,(H,27,28,30)
InChIKeyFOADJAYVPBSQPJ-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.83
Rot. Bonds7

About 2-[6-[benzyl(methyl)amino]-2-pyridinyl]-2-[2-(cyclopentylamino)-5-methylpyrimidin-4-yl]acetonitrile

2-[6-[benzyl(methyl)amino]-2-pyridinyl]-2-[2-(cyclopentylamino)-5-methylpyrimidin-4-yl]acetonitrile (PubChem CID 11350463) has the molecular formula C25H28N6 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[6-[benzyl(methyl)amino]-2-pyridinyl]-2-[2-(cyclopentylamino)-5-methylpyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-[benzyl(methyl)amino]-2-pyridinyl]-2-[2-(cyclopentylamino)-5-methylpyrimidin-4-yl]acetonitrile
PubChem CID11350463
Molecular FormulaC25H28N6
Molecular Weight412.54 g/mol
Exact Mass412.24
IUPAC Name2-[6-[benzyl(methyl)amino]-2-pyridinyl]-2-[2-(cyclopentylamino)-5-methylpyrimidin-4-yl]acetonitrile
SMILESCc1cnc(NC2CCCC2)nc1C(C#N)c1cccc(N(C)Cc2ccccc2)n1
InChIInChI=1S/C25H28N6/c1-18-16-27-25(28-20-11-6-7-12-20)30-24(18)21(15-26)22-13-8-14-23(29-22)31(2)17-19-9-4-3-5-10-19/h3-5,8-10,13-14,16,20-21H,6-7,11-12,17H2,1-2H3,(H,27,28,30)
InChIKeyFOADJAYVPBSQPJ-UHFFFAOYSA-N
XLogP4.83
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[benzyl(methyl)amino]-2-pyridinyl]-2-[2-(cyclopentylamino)-5-methylpyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-[6-[benzyl(methyl)amino]-2-pyridinyl]-2-[2-(cyclopentylamino)-5-methylpyrimidin-4-yl]acetonitrile (CID 11350463) is 2-[6-[benzyl(methyl)amino]-2-pyridinyl]-2-[2-(cyclopentylamino)-5-methylpyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[6-[benzyl(methyl)amino]-2-pyridinyl]-2-[2-(cyclopentylamino)-5-methylpyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-[6-[benzyl(methyl)amino]-2-pyridinyl]-2-[2-(cyclopentylamino)-5-methylpyrimidin-4-yl]acetonitrile is Cc1cnc(NC2CCCC2)nc1C(C#N)c1cccc(N(C)Cc2ccccc2)n1.
What is the InChIKey of 2-[6-[benzyl(methyl)amino]-2-pyridinyl]-2-[2-(cyclopentylamino)-5-methylpyrimidin-4-yl]acetonitrile?
The InChIKey is FOADJAYVPBSQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6/c1-18-16-27-25(28-20-11-6-7-12-20)30-24(18)21(15-26)22-13-8-14-23(29-22)31(2)17-19-9-4-3-5-10-19/h3-5,8-10,13-14,16,20-21H,6-7,11-12,17H2,1-2H3,(H,27,28,30).
What are the key properties of 2-[6-[benzyl(methyl)amino]-2-pyridinyl]-2-[2-(cyclopentylamino)-5-methylpyrimidin-4-yl]acetonitrile?
2-[6-[benzyl(methyl)amino]-2-pyridinyl]-2-[2-(cyclopentylamino)-5-methylpyrimidin-4-yl]acetonitrile has a molecular weight of 412.54 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[benzyl(methyl)amino]-2-pyridinyl]-2-[2-(cyclopentylamino)-5-methylpyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 11350463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).