trans-(1S,2S)-N-[8-[[2-[1-amino-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methoxymethylamino]-2,7-naphthyridin-3-yl]phenyl]methylamino]-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C47H46N12O2 — CID 142447820

About trans-(1S,2S)-N-[8-[[2-[1-amino-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methoxymethylamino]-2,7-naphthyridin-3-yl]phenyl]methylamino]-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[8-[[2-[1-amino-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methoxymethylamino]-2,7-naphthyridin-3-yl]phenyl]methylamino]-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 142447820) has the molecular formula C47H46N12O2 and a molecular weight of 810.97 g/mol. Its IUPAC name is trans-(1S,2S)-N-[8-[[2-[1-amino-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methoxymethylamino]-2,7-naphthyridin-3-yl]phenyl]methylamino]-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[8-[[2-[1-amino-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methoxymethylamino]-2,7-naphthyridin-3-yl]phenyl]methylamino]-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• PubChem CID: 142447820
• Molecular Formula: C47H46N12O2
• Molecular Weight: 810.97 g/mol
• Exact Mass: 810.39
• IUPAC Name: trans-(1S,2S)-N-[8-[[2-[1-amino-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methoxymethylamino]-2,7-naphthyridin-3-yl]phenyl]methylamino]-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• SMILES: Cc1ccccc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(NCc2ccccc2-c2cc3cc(NCOC[C@@H]4C[C@H]4c4cnn(C)c4)ncc3c(N)n2)n1
• InChI: InChI=1S/C47H46N12O2/c1-27-8-4-6-10-34(27)41-14-30-16-44(57-47(60)38-17-37(38)33-20-54-59(3)24-33)50-22-40(30)46(56-41)51-18-28-9-5-7-11-35(28)42-13-29-15-43(49-21-39(29)45(48)55-42)52-26-61-25-31-12-36(31)32-19-53-58(2)23-32/h4-11,13-16,19-24,31,36-38H,12,17-18,25-26H2,1-3H3,(H2,48,55)(H,49,52)(H,51,56)(H,50,57,60)/t31-,36+,37+,38-/m0/s1
• InChIKey: XLVDZYZLBBVXLT-WZYPDIEDSA-N
• XLogP: 7.81
• TPSA: 175.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.97
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[8-[[2-[1-amino-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methoxymethylamino]-2,7-naphthyridin-3-yl]phenyl]methylamino]-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[8-[[2-[1-amino-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methoxymethylamino]-2,7-naphthyridin-3-yl]phenyl]methylamino]-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 142447820) is trans-(1S,2S)-N-[8-[[2-[1-amino-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methoxymethylamino]-2,7-naphthyridin-3-yl]phenyl]methylamino]-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[8-[[2-[1-amino-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methoxymethylamino]-2,7-naphthyridin-3-yl]phenyl]methylamino]-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[8-[[2-[1-amino-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methoxymethylamino]-2,7-naphthyridin-3-yl]phenyl]methylamino]-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cc1ccccc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(NCc2ccccc2-c2cc3cc(NCOC[C@@H]4C[C@H]4c4cnn(C)c4)ncc3c(N)n2)n1.

What is the InChIKey of trans-(1S,2S)-N-[8-[[2-[1-amino-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methoxymethylamino]-2,7-naphthyridin-3-yl]phenyl]methylamino]-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The InChIKey is XLVDZYZLBBVXLT-WZYPDIEDSA-N. The full InChI is InChI=1S/C47H46N12O2/c1-27-8-4-6-10-34(27)41-14-30-16-44(57-47(60)38-17-37(38)33-20-54-59(3)24-33)50-22-40(30)46(56-41)51-18-28-9-5-7-11-35(28)42-13-29-15-43(49-21-39(29)45(48)55-42)52-26-61-25-31-12-36(31)32-19-53-58(2)23-32/h4-11,13-16,19-24,31,36-38H,12,17-18,25-26H2,1-3H3,(H2,48,55)(H,49,52)(H,51,56)(H,50,57,60)/t31-,36+,37+,38-/m0/s1.

What are the key properties of trans-(1S,2S)-N-[8-[[2-[1-amino-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methoxymethylamino]-2,7-naphthyridin-3-yl]phenyl]methylamino]-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

trans-(1S,2S)-N-[8-[[2-[1-amino-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methoxymethylamino]-2,7-naphthyridin-3-yl]phenyl]methylamino]-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 810.97 g/mol, XLogP of 7.81, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[8-[[2-[1-amino-6-[[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methoxymethylamino]-2,7-naphthyridin-3-yl]phenyl]methylamino]-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 142447820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).