N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide

C26H26ClN7O2 — CID 134178742

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide (PubChem CID 134178742) has the molecular formula C26H26ClN7O2 and a molecular weight of 503.99 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide
• PubChem CID: 134178742
• Molecular Formula: C26H26ClN7O2
• Molecular Weight: 503.99 g/mol
• Exact Mass: 503.18
• IUPAC Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide
• SMILES: Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2cc(C(C)(C)O)c3ncc(Cl)cc3c2)nc1C#N
• InChI: InChI=1S/C26H26ClN7O2/c1-14-5-23(29)32-15(2)19(14)11-31-25(35)20-13-34(33-22(20)9-28)12-16-6-17-8-18(27)10-30-24(17)21(7-16)26(3,4)36/h5-8,10,13,36H,11-12H2,1-4H3,(H2,29,32)(H,31,35)
• InChIKey: JBHSVGYJIWWDJV-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 142.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.99
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide?

The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide (CID 134178742) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide.

What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide?

The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2cc(C(C)(C)O)c3ncc(Cl)cc3c2)nc1C#N.

What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide?

The InChIKey is JBHSVGYJIWWDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O2/c1-14-5-23(29)32-15(2)19(14)11-31-25(35)20-13-34(33-22(20)9-28)12-16-6-17-8-18(27)10-30-24(17)21(7-16)26(3,4)36/h5-8,10,13,36H,11-12H2,1-4H3,(H2,29,32)(H,31,35).

What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide?

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide has a molecular weight of 503.99 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide is sourced from PubChem (CID 134178742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).