trans-(1R,2R)-N-[8-amino-6-[4-[2-hydroxy-1-[[3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]ethyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide

C48H42N12O4 — CID 139468820

About trans-(1R,2R)-N-[8-amino-6-[4-[2-hydroxy-1-[[3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]ethyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[8-amino-6-[4-[2-hydroxy-1-[[3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]ethyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 139468820) has the molecular formula C48H42N12O4 and a molecular weight of 850.94 g/mol. Its IUPAC name is trans-(1R,2R)-N-[8-amino-6-[4-[2-hydroxy-1-[[3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]ethyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[8-amino-6-[4-[2-hydroxy-1-[[3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]ethyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
• PubChem CID: 139468820
• Molecular Formula: C48H42N12O4
• Molecular Weight: 850.94 g/mol
• Exact Mass: 850.35
• IUPAC Name: trans-(1R,2R)-N-[8-amino-6-[4-[2-hydroxy-1-[[3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]ethyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
• SMILES: Nc1nc(-c2cnccc2C(CO)Nc2nc(-c3cnccc3CCO)cc3cc(NC(=O)[C@H]4C[C@@H]4c4cccnc4)ncc23)cc2cc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)ncc12
• InChI: InChI=1S/C48H42N12O4/c49-45-37-23-54-43(59-47(63)34-17-32(34)27-3-1-8-50-19-27)15-29(37)13-41(56-45)39-22-53-11-6-31(39)42(25-62)58-46-38-24-55-44(60-48(64)35-18-33(35)28-4-2-9-51-20-28)16-30(38)14-40(57-46)36-21-52-10-5-26(36)7-12-61/h1-6,8-11,13-16,19-24,32-35,42,61-62H,7,12,17-18,25H2,(H2,49,56)(H,57,58)(H,54,59,63)(H,55,60,64)/t32-,33+,34+,35-,42?/m0/s1
• InChIKey: GVLSRSTWMJPWJF-XGOUSCRGSA-N
• XLogP: 6.23
• TPSA: 239.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	850.94
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[8-amino-6-[4-[2-hydroxy-1-[[3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]ethyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-[8-amino-6-[4-[2-hydroxy-1-[[3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]ethyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 139468820) is trans-(1R,2R)-N-[8-amino-6-[4-[2-hydroxy-1-[[3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]ethyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-[8-amino-6-[4-[2-hydroxy-1-[[3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]ethyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-[8-amino-6-[4-[2-hydroxy-1-[[3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]ethyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide is Nc1nc(-c2cnccc2C(CO)Nc2nc(-c3cnccc3CCO)cc3cc(NC(=O)[C@H]4C[C@@H]4c4cccnc4)ncc23)cc2cc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)ncc12.

What is the InChIKey of trans-(1R,2R)-N-[8-amino-6-[4-[2-hydroxy-1-[[3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]ethyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?

The InChIKey is GVLSRSTWMJPWJF-XGOUSCRGSA-N. The full InChI is InChI=1S/C48H42N12O4/c49-45-37-23-54-43(59-47(63)34-17-32(34)27-3-1-8-50-19-27)15-29(37)13-41(56-45)39-22-53-11-6-31(39)42(25-62)58-46-38-24-55-44(60-48(64)35-18-33(35)28-4-2-9-51-20-28)16-30(38)14-40(57-46)36-21-52-10-5-26(36)7-12-61/h1-6,8-11,13-16,19-24,32-35,42,61-62H,7,12,17-18,25H2,(H2,49,56)(H,57,58)(H,54,59,63)(H,55,60,64)/t32-,33+,34+,35-,42?/m0/s1.

What are the key properties of trans-(1R,2R)-N-[8-amino-6-[4-[2-hydroxy-1-[[3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]ethyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?

trans-(1R,2R)-N-[8-amino-6-[4-[2-hydroxy-1-[[3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]ethyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 850.94 g/mol, XLogP of 6.23, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[8-amino-6-[4-[2-hydroxy-1-[[3-[4-(2-hydroxyethyl)-3-pyridinyl]-6-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]-2,7-naphthyridin-1-yl]amino]ethyl]-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 139468820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).