3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide

C19H22N6O2 — CID 11617560

IUPAC3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCONC(=O)c1ccc(C)c(Nc2ncnc(NC3CCCC3)c2C#N)c1
InChIInChI=1S/C19H22N6O2/c1-12-7-8-13(19(26)25-27-2)9-16(12)24-18-15(10-20)17(21-11-22-18)23-14-5-3-4-6-14/h7-9,11,14H,3-6H2,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyDYVTYPINLOPJMV-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.05
Rot. Bonds6

About 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide

3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide (PubChem CID 11617560) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide.

Molecular Properties

Compound Name3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
PubChem CID11617560
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCONC(=O)c1ccc(C)c(Nc2ncnc(NC3CCCC3)c2C#N)c1
InChIInChI=1S/C19H22N6O2/c1-12-7-8-13(19(26)25-27-2)9-16(12)24-18-15(10-20)17(21-11-22-18)23-14-5-3-4-6-14/h7-9,11,14H,3-6H2,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyDYVTYPINLOPJMV-UHFFFAOYSA-N
XLogP3.05
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The IUPAC name of 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide (CID 11617560) is 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide.
What is the SMILES notation for 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The canonical SMILES for 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide is CONC(=O)c1ccc(C)c(Nc2ncnc(NC3CCCC3)c2C#N)c1.
What is the InChIKey of 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The InChIKey is DYVTYPINLOPJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-12-7-8-13(19(26)25-27-2)9-16(12)24-18-15(10-20)17(21-11-22-18)23-14-5-3-4-6-14/h7-9,11,14H,3-6H2,1-2H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?
3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide has a molecular weight of 366.43 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide is sourced from PubChem (CID 11617560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).