6-amino-4-chloro-N-[5-[4-[cyclohexyl(methyl)amino]triazol-1-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-5-methylpyridine-3-carboxamide

C28H37ClFN9O — CID 169052389

About 6-amino-4-chloro-N-[5-[4-[cyclohexyl(methyl)amino]triazol-1-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-5-methylpyridine-3-carboxamide

6-amino-4-chloro-N-[5-[4-[cyclohexyl(methyl)amino]triazol-1-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-5-methylpyridine-3-carboxamide (PubChem CID 169052389) has the molecular formula C28H37ClFN9O and a molecular weight of 570.12 g/mol. Its IUPAC name is 6-amino-4-chloro-N-[5-[4-[cyclohexyl(methyl)amino]triazol-1-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-5-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-amino-4-chloro-N-[5-[4-[cyclohexyl(methyl)amino]triazol-1-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-5-methylpyridine-3-carboxamide
• PubChem CID: 169052389
• Molecular Formula: C28H37ClFN9O
• Molecular Weight: 570.12 g/mol
• Exact Mass: 569.28
• IUPAC Name: 6-amino-4-chloro-N-[5-[4-[cyclohexyl(methyl)amino]triazol-1-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-5-methylpyridine-3-carboxamide
• SMILES: Cc1c(N)ncc(C(=O)Nc2cc(-n3cc(N(C)C4CCCCC4)nn3)c(F)cc2N2CCN(C)[C@H](C)C2)c1Cl
• InChI: InChI=1S/C28H37ClFN9O/c1-17-15-38(11-10-36(17)3)24-12-21(30)23(39-16-25(34-35-39)37(4)19-8-6-5-7-9-19)13-22(24)33-28(40)20-14-32-27(31)18(2)26(20)29/h12-14,16-17,19H,5-11,15H2,1-4H3,(H2,31,32)(H,33,40)/t17-/m1/s1
• InChIKey: RCXNMWQYKDGVNW-QGZVFWFLSA-N
• XLogP: 4.51
• TPSA: 108.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.12
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-chloro-N-[5-[4-[cyclohexyl(methyl)amino]triazol-1-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-5-methylpyridine-3-carboxamide?

The IUPAC name of 6-amino-4-chloro-N-[5-[4-[cyclohexyl(methyl)amino]triazol-1-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-5-methylpyridine-3-carboxamide (CID 169052389) is 6-amino-4-chloro-N-[5-[4-[cyclohexyl(methyl)amino]triazol-1-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-5-methylpyridine-3-carboxamide.

What is the SMILES notation for 6-amino-4-chloro-N-[5-[4-[cyclohexyl(methyl)amino]triazol-1-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-5-methylpyridine-3-carboxamide?

The canonical SMILES for 6-amino-4-chloro-N-[5-[4-[cyclohexyl(methyl)amino]triazol-1-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-5-methylpyridine-3-carboxamide is Cc1c(N)ncc(C(=O)Nc2cc(-n3cc(N(C)C4CCCCC4)nn3)c(F)cc2N2CCN(C)[C@H](C)C2)c1Cl.

What is the InChIKey of 6-amino-4-chloro-N-[5-[4-[cyclohexyl(methyl)amino]triazol-1-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-5-methylpyridine-3-carboxamide?

The InChIKey is RCXNMWQYKDGVNW-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H37ClFN9O/c1-17-15-38(11-10-36(17)3)24-12-21(30)23(39-16-25(34-35-39)37(4)19-8-6-5-7-9-19)13-22(24)33-28(40)20-14-32-27(31)18(2)26(20)29/h12-14,16-17,19H,5-11,15H2,1-4H3,(H2,31,32)(H,33,40)/t17-/m1/s1.

What are the key properties of 6-amino-4-chloro-N-[5-[4-[cyclohexyl(methyl)amino]triazol-1-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-5-methylpyridine-3-carboxamide?

6-amino-4-chloro-N-[5-[4-[cyclohexyl(methyl)amino]triazol-1-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-5-methylpyridine-3-carboxamide has a molecular weight of 570.12 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-chloro-N-[5-[4-[cyclohexyl(methyl)amino]triazol-1-yl]-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 169052389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).