4-[[5-amino-1-[6-(cyclopentylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide

C19H23N9O — CID 123644706

IUPAC4-[[5-amino-1-[6-(cyclopentylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2nc(N)n(-c3cc(NC4CCCC4)ncn3)n2)cc1
InChIInChI=1S/C19H23N9O/c1-21-17(29)12-6-8-14(9-7-12)25-19-26-18(20)28(27-19)16-10-15(22-11-23-16)24-13-4-2-3-5-13/h6-11,13H,2-5H2,1H3,(H,21,29)(H,22,23,24)(H3,20,25,26,27)
InChIKeyVNILBXLMVODPFV-UHFFFAOYSA-N
MW393.46 g/mol
LogP2.10
Rot. Bonds6

About 4-[[5-amino-1-[6-(cyclopentylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide

4-[[5-amino-1-[6-(cyclopentylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide (PubChem CID 123644706) has the molecular formula C19H23N9O and a molecular weight of 393.46 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-(cyclopentylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[5-amino-1-[6-(cyclopentylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide
PubChem CID123644706
Molecular FormulaC19H23N9O
Molecular Weight393.46 g/mol
Exact Mass393.20
IUPAC Name4-[[5-amino-1-[6-(cyclopentylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2nc(N)n(-c3cc(NC4CCCC4)ncn3)n2)cc1
InChIInChI=1S/C19H23N9O/c1-21-17(29)12-6-8-14(9-7-12)25-19-26-18(20)28(27-19)16-10-15(22-11-23-16)24-13-4-2-3-5-13/h6-11,13H,2-5H2,1H3,(H,21,29)(H,22,23,24)(H3,20,25,26,27)
InChIKeyVNILBXLMVODPFV-UHFFFAOYSA-N
XLogP2.10
TPSA135.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[6-(cyclopentylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[5-amino-1-[6-(cyclopentylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide (CID 123644706) is 4-[[5-amino-1-[6-(cyclopentylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[5-amino-1-[6-(cyclopentylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[5-amino-1-[6-(cyclopentylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2nc(N)n(-c3cc(NC4CCCC4)ncn3)n2)cc1.
What is the InChIKey of 4-[[5-amino-1-[6-(cyclopentylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide?
The InChIKey is VNILBXLMVODPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N9O/c1-21-17(29)12-6-8-14(9-7-12)25-19-26-18(20)28(27-19)16-10-15(22-11-23-16)24-13-4-2-3-5-13/h6-11,13H,2-5H2,1H3,(H,21,29)(H,22,23,24)(H3,20,25,26,27).
What are the key properties of 4-[[5-amino-1-[6-(cyclopentylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide?
4-[[5-amino-1-[6-(cyclopentylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide has a molecular weight of 393.46 g/mol, XLogP of 2.10, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-[6-(cyclopentylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 123644706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).