trans-(1S,2S)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C29H27N7O — CID 139468977

About trans-(1S,2S)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 139468977) has the molecular formula C29H27N7O and a molecular weight of 489.58 g/mol. Its IUPAC name is trans-(1S,2S)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• PubChem CID: 139468977
• Molecular Formula: C29H27N7O
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.23
• IUPAC Name: trans-(1S,2S)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• SMILES: Cc1ccnc(Cc2ccccc2)c1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(N)n1
• InChI: InChI=1S/C29H27N7O/c1-17-8-9-31-24(10-18-6-4-3-5-7-18)27(17)25-11-19-12-26(32-15-23(19)28(30)34-25)35-29(37)22-13-21(22)20-14-33-36(2)16-20/h3-9,11-12,14-16,21-22H,10,13H2,1-2H3,(H2,30,34)(H,32,35,37)/t21-,22+/m1/s1
• InChIKey: LOBQDHBQZZLENJ-YADHBBJMSA-N
• XLogP: 4.65
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 139468977) is trans-(1S,2S)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cc1ccnc(Cc2ccccc2)c1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(N)n1.

What is the InChIKey of trans-(1S,2S)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The InChIKey is LOBQDHBQZZLENJ-YADHBBJMSA-N. The full InChI is InChI=1S/C29H27N7O/c1-17-8-9-31-24(10-18-6-4-3-5-7-18)27(17)25-11-19-12-26(32-15-23(19)28(30)34-25)35-29(37)22-13-21(22)20-14-33-36(2)16-20/h3-9,11-12,14-16,21-22H,10,13H2,1-2H3,(H2,30,34)(H,32,35,37)/t21-,22+/m1/s1.

What are the key properties of trans-(1S,2S)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

trans-(1S,2S)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 139468977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).