3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide

C26H36N6O — CID 59082086

IUPAC3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2nc(NC3CCCC3)cc(N(C)CC(C)(C)C)c2C#N)c1
InChIInChI=1S/C26H36N6O/c1-17-11-12-18(25(33)28-5)13-21(17)30-24-20(15-27)22(32(6)16-26(2,3)4)14-23(31-24)29-19-9-7-8-10-19/h11-14,19H,7-10,16H2,1-6H3,(H,28,33)(H2,29,30,31)
InChIKeyAMYCTDFTGNUORX-UHFFFAOYSA-N
MW448.62 g/mol
LogP5.20
Rot. Bonds7

About 3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide

3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide (PubChem CID 59082086) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is 3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide
PubChem CID59082086
Molecular FormulaC26H36N6O
Molecular Weight448.62 g/mol
Exact Mass448.30
IUPAC Name3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2nc(NC3CCCC3)cc(N(C)CC(C)(C)C)c2C#N)c1
InChIInChI=1S/C26H36N6O/c1-17-11-12-18(25(33)28-5)13-21(17)30-24-20(15-27)22(32(6)16-26(2,3)4)14-23(31-24)29-19-9-7-8-10-19/h11-14,19H,7-10,16H2,1-6H3,(H,28,33)(H2,29,30,31)
InChIKeyAMYCTDFTGNUORX-UHFFFAOYSA-N
XLogP5.20
TPSA93.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.62
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide?
The IUPAC name of 3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide (CID 59082086) is 3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(Nc2nc(NC3CCCC3)cc(N(C)CC(C)(C)C)c2C#N)c1.
What is the InChIKey of 3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide?
The InChIKey is AMYCTDFTGNUORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O/c1-17-11-12-18(25(33)28-5)13-21(17)30-24-20(15-27)22(32(6)16-26(2,3)4)14-23(31-24)29-19-9-7-8-10-19/h11-14,19H,7-10,16H2,1-6H3,(H,28,33)(H2,29,30,31).
What are the key properties of 3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide?
3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide has a molecular weight of 448.62 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 59082086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).