trans-(1R,2R)-N-[8-amino-6-[2-[6-[4-[(1S,2S)-2-[[8-amino-6-[2-(4-methyl-3-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]-1-methylpyrazol-5-yl]-4-methyl-3-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C48H40N14O2 — CID 142447286

About trans-(1R,2R)-N-[8-amino-6-[2-[6-[4-[(1S,2S)-2-[[8-amino-6-[2-(4-methyl-3-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]-1-methylpyrazol-5-yl]-4-methyl-3-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[8-amino-6-[2-[6-[4-[(1S,2S)-2-[[8-amino-6-[2-(4-methyl-3-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]-1-methylpyrazol-5-yl]-4-methyl-3-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 142447286) has the molecular formula C48H40N14O2 and a molecular weight of 844.94 g/mol. Its IUPAC name is trans-(1R,2R)-N-[8-amino-6-[2-[6-[4-[(1S,2S)-2-[[8-amino-6-[2-(4-methyl-3-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]-1-methylpyrazol-5-yl]-4-methyl-3-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[8-amino-6-[2-[6-[4-[(1S,2S)-2-[[8-amino-6-[2-(4-methyl-3-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]-1-methylpyrazol-5-yl]-4-methyl-3-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• PubChem CID: 142447286
• Molecular Formula: C48H40N14O2
• Molecular Weight: 844.94 g/mol
• Exact Mass: 844.35
• IUPAC Name: trans-(1R,2R)-N-[8-amino-6-[2-[6-[4-[(1S,2S)-2-[[8-amino-6-[2-(4-methyl-3-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]-1-methylpyrazol-5-yl]-4-methyl-3-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• SMILES: Cc1ccncc1C#Cc1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3-c3cc(C)c(C#Cc4cc5cc(NC(=O)[C@@H]6C[C@H]6c6cnn(C)c6)ncc5c(N)n4)cn3)ncc2c(N)n1
• InChI: InChI=1S/C48H40N14O2/c1-25-9-10-51-18-27(25)5-7-32-12-29-15-43(54-22-39(29)45(49)57-32)60-48(64)37-17-35(37)40-23-56-62(4)44(40)41-11-26(2)28(19-52-41)6-8-33-13-30-14-42(53-21-38(30)46(50)58-33)59-47(63)36-16-34(36)31-20-55-61(3)24-31/h9-15,18-24,34-37H,16-17H2,1-4H3,(H2,49,57)(H2,50,58)(H,53,59,63)(H,54,60,64)/t34-,35-,36+,37-/m0/s1
• InChIKey: YGSXOUGSYOVTBR-FBBJYXRJSA-N
• XLogP: 5.56
• TPSA: 223.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.94
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[8-amino-6-[2-[6-[4-[(1S,2S)-2-[[8-amino-6-[2-(4-methyl-3-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]-1-methylpyrazol-5-yl]-4-methyl-3-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-[8-amino-6-[2-[6-[4-[(1S,2S)-2-[[8-amino-6-[2-(4-methyl-3-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]-1-methylpyrazol-5-yl]-4-methyl-3-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 142447286) is trans-(1R,2R)-N-[8-amino-6-[2-[6-[4-[(1S,2S)-2-[[8-amino-6-[2-(4-methyl-3-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]-1-methylpyrazol-5-yl]-4-methyl-3-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-[8-amino-6-[2-[6-[4-[(1S,2S)-2-[[8-amino-6-[2-(4-methyl-3-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]-1-methylpyrazol-5-yl]-4-methyl-3-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-[8-amino-6-[2-[6-[4-[(1S,2S)-2-[[8-amino-6-[2-(4-methyl-3-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]-1-methylpyrazol-5-yl]-4-methyl-3-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cc1ccncc1C#Cc1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3-c3cc(C)c(C#Cc4cc5cc(NC(=O)[C@@H]6C[C@H]6c6cnn(C)c6)ncc5c(N)n4)cn3)ncc2c(N)n1.

What is the InChIKey of trans-(1R,2R)-N-[8-amino-6-[2-[6-[4-[(1S,2S)-2-[[8-amino-6-[2-(4-methyl-3-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]-1-methylpyrazol-5-yl]-4-methyl-3-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The InChIKey is YGSXOUGSYOVTBR-FBBJYXRJSA-N. The full InChI is InChI=1S/C48H40N14O2/c1-25-9-10-51-18-27(25)5-7-32-12-29-15-43(54-22-39(29)45(49)57-32)60-48(64)37-17-35(37)40-23-56-62(4)44(40)41-11-26(2)28(19-52-41)6-8-33-13-30-14-42(53-21-38(30)46(50)58-33)59-47(63)36-16-34(36)31-20-55-61(3)24-31/h9-15,18-24,34-37H,16-17H2,1-4H3,(H2,49,57)(H2,50,58)(H,53,59,63)(H,54,60,64)/t34-,35-,36+,37-/m0/s1.

What are the key properties of trans-(1R,2R)-N-[8-amino-6-[2-[6-[4-[(1S,2S)-2-[[8-amino-6-[2-(4-methyl-3-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]-1-methylpyrazol-5-yl]-4-methyl-3-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

trans-(1R,2R)-N-[8-amino-6-[2-[6-[4-[(1S,2S)-2-[[8-amino-6-[2-(4-methyl-3-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]-1-methylpyrazol-5-yl]-4-methyl-3-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 844.94 g/mol, XLogP of 5.56, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[8-amino-6-[2-[6-[4-[(1S,2S)-2-[[8-amino-6-[2-(4-methyl-3-pyridinyl)ethynyl]-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]-1-methylpyrazol-5-yl]-4-methyl-3-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 142447286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).