Trans-(1R,2R)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
C104H100N36O4 — CID 157060655
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtrans-(1R,2R)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESC=C1c2nc(C)c(-c3cc4cc(NC(=O)[C@@H]5C[C@H]5c5cnn(C)c5)ncc4c(N)n3)cc2C=NN1C.C=C1c2nc(C)c(-c3cc4cc(NC(=O)[C@H]5C[C@@H]5c5cnn(C)c5)ncc4c(N)n3)cc2C=NN1C.Cc1cc(-c2ccn(C)n2)ncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3c3cnn(C)c3)ncc2c(N)n1.Cc1cc(-c2ccn(C)n2)ncc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(N)n1
InChIInChI=1S/4C26H25N9O/c2*1-13-18(5-16-9-30-35(4)14(2)24(16)31-13)22-6-15-7-23(28-11-21(15)25(27)32-22)33-26(36)20-8-19(20)17-10-29-34(3)12-17;2*1-14-6-23(21-4-5-34(2)33-21)28-11-19(14)22-7-15-8-24(29-12-20(15)25(27)31-22)32-26(36)18-9-17(18)16-10-30-35(3)13-16/h2*5-7,9-12,19-20H,2,8H2,1,3-4H3,(H2,27,32)(H,28,33,36);2*4-8,10-13,17-18H,9H2,1-3H3,(H2,27,31)(H,29,32,36)/t2*19-,20+;2*17-,18+/m1010/s1
InChIKeyABHHOSCGQUURKQ-YCLBISMOSA-N
MW1918.19 g/mol
LogP13.53
Rot. Bonds18
About Trans-(1R,2R)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
Trans-(1R,2R)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 157060655) has the molecular formula C104H100N36O4 and a molecular weight of 1918.19 g/mol. Its IUPAC name is trans-(1R,2R)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | Trans-(1R,2R)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide |
|---|---|
| PubChem CID | 157060655 |
| Molecular Formula | C104H100N36O4 |
| Molecular Weight | 1918.19 g/mol |
| Exact Mass | 1916.87 |
| IUPAC Name | trans-(1R,2R)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide |
| SMILES | C=C1c2nc(C)c(-c3cc4cc(NC(=O)[C@@H]5C[C@H]5c5cnn(C)c5)ncc4c(N)n3)cc2C=NN1C.C=C1c2nc(C)c(-c3cc4cc(NC(=O)[C@H]5C[C@@H]5c5cnn(C)c5)ncc4c(N)n3)cc2C=NN1C.Cc1cc(-c2ccn(C)n2)ncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3c3cnn(C)c3)ncc2c(N)n1.Cc1cc(-c2ccn(C)n2)ncc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(N)n1 |
| InChI | InChI=1S/4C26H25N9O/c2*1-13-18(5-16-9-30-35(4)14(2)24(16)31-13)22-6-15-7-23(28-11-21(15)25(27)32-22)33-26(36)20-8-19(20)17-10-29-34(3)12-17;2*1-14-6-23(21-4-5-34(2)33-21)28-11-19(14)22-7-15-8-24(29-12-20(15)25(27)31-22)32-26(36)18-9-17(18)16-10-30-35(3)13-16/h2*5-7,9-12,19-20H,2,8H2,1,3-4H3,(H2,27,32)(H,28,33,36);2*4-8,10-13,17-18H,9H2,1-3H3,(H2,27,31)(H,29,32,36)/t2*19-,20+;2*17-,18+/m1010/s1 |
| InChIKey | ABHHOSCGQUURKQ-YCLBISMOSA-N |
| XLogP | 13.53 |
| TPSA | 513.28 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 144 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1918.19 |
| LogP ≤ 5 | 13.53 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 36 |
Frequently Asked Questions
What is the IUPAC name of Trans-(1R,2R)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of Trans-(1R,2R)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 157060655) is trans-(1R,2R)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-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-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for Trans-(1R,2R)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is C=C1c2nc(C)c(-c3cc4cc(NC(=O)[C@@H]5C[C@H]5c5cnn(C)c5)ncc4c(N)n3)cc2C=NN1C.C=C1c2nc(C)c(-c3cc4cc(NC(=O)[C@H]5C[C@@H]5c5cnn(C)c5)ncc4c(N)n3)cc2C=NN1C.Cc1cc(-c2ccn(C)n2)ncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3c3cnn(C)c3)ncc2c(N)n1.Cc1cc(-c2ccn(C)n2)ncc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3cnn(C)c3)ncc2c(N)n1.
What is the InChIKey of Trans-(1R,2R)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is ABHHOSCGQUURKQ-YCLBISMOSA-N. The full InChI is InChI=1S/4C26H25N9O/c2*1-13-18(5-16-9-30-35(4)14(2)24(16)31-13)22-6-15-7-23(28-11-21(15)25(27)32-22)33-26(36)20-8-19(20)17-10-29-34(3)12-17;2*1-14-6-23(21-4-5-34(2)33-21)28-11-19(14)22-7-15-8-24(29-12-20(15)25(27)31-22)32-26(36)18-9-17(18)16-10-30-35(3)13-16/h2*5-7,9-12,19-20H,2,8H2,1,3-4H3,(H2,27,32)(H,28,33,36);2*4-8,10-13,17-18H,9H2,1-3H3,(H2,27,31)(H,29,32,36)/t2*19-,20+;2*17-,18+/m1010/s1.
What are the key properties of Trans-(1R,2R)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
Trans-(1R,2R)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 1918.19 g/mol, XLogP of 13.53, 18 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for Trans-(1R,2R)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-(2,7-dimethyl-8-methylidenepyrido[2,3-d]pyridazin-3-yl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1R,2R)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;trans-(1S,2S)-N-[8-amino-6-[4-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 157060655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157060655 — identifiers, structure, computed properties (public domain)
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