(7R)-N-[3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide;ethane;(7R)-N-[3-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide
C53H68N24O2 — CID 163723207
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(7R)-N-[3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide;ethane;(7R)-N-[3-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC.CC1=C(C(=O)Nc2ccc3[nH]nc(-c4cc(N5CCN(C)[C@@H](C)C5)ncn4)c3c2)[C@@H](C)n2nnnc2N1C.CCN1CCN(c2cc(-c3n[nH]c4ccc(NC(=O)C5=C(C)N(C)c6nnnn6[C@@H]5C)cc34)ncn2)C[C@@H]1C
InChIInChI=1S/C26H32N12O.C25H30N12O.C2H6/c1-6-36-9-10-37(13-15(36)2)22-12-21(27-14-28-22)24-19-11-18(7-8-20(19)30-31-24)29-25(39)23-16(3)35(5)26-32-33-34-38(26)17(23)4;1-14-12-36(9-8-34(14)4)21-11-20(26-13-27-21)23-18-10-17(6-7-19(18)29-30-23)28-24(38)22-15(2)35(5)25-31-32-33-37(25)16(22)3;1-2/h7-8,11-12,14-15,17H,6,9-10,13H2,1-5H3,(H,29,39)(H,30,31);6-7,10-11,13-14,16H,8-9,12H2,1-5H3,(H,28,38)(H,29,30);1-2H3/t15-,17+;14-,16+;/m00./s1
InChIKeyKTIYEWBPYDTHEK-YHYXCUFMSA-N
MW1073.29 g/mol
LogP5.56
Rot. Bonds9
About (7R)-N-[3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide;ethane;(7R)-N-[3-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide
(7R)-N-[3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide;ethane;(7R)-N-[3-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 163723207) has the molecular formula C53H68N24O2 and a molecular weight of 1073.29 g/mol. Its IUPAC name is (7R)-N-[3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide;ethane;(7R)-N-[3-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide.
Molecular Properties
| Compound Name | (7R)-N-[3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide;ethane;(7R)-N-[3-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide |
|---|---|
| PubChem CID | 163723207 |
| Molecular Formula | C53H68N24O2 |
| Molecular Weight | 1073.29 g/mol |
| Exact Mass | 1072.60 |
| IUPAC Name | (7R)-N-[3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide;ethane;(7R)-N-[3-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide |
| SMILES | CC.CC1=C(C(=O)Nc2ccc3[nH]nc(-c4cc(N5CCN(C)[C@@H](C)C5)ncn4)c3c2)[C@@H](C)n2nnnc2N1C.CCN1CCN(c2cc(-c3n[nH]c4ccc(NC(=O)C5=C(C)N(C)c6nnnn6[C@@H]5C)cc34)ncn2)C[C@@H]1C |
| InChI | InChI=1S/C26H32N12O.C25H30N12O.C2H6/c1-6-36-9-10-37(13-15(36)2)22-12-21(27-14-28-22)24-19-11-18(7-8-20(19)30-31-24)29-25(39)23-16(3)35(5)26-32-33-34-38(26)17(23)4;1-14-12-36(9-8-34(14)4)21-11-20(26-13-27-21)23-18-10-17(6-7-19(18)29-30-23)28-24(38)22-15(2)35(5)25-31-32-33-37(25)16(22)3;1-2/h7-8,11-12,14-15,17H,6,9-10,13H2,1-5H3,(H,29,39)(H,30,31);6-7,10-11,13-14,16H,8-9,12H2,1-5H3,(H,28,38)(H,29,30);1-2H3/t15-,17+;14-,16+;/m00./s1 |
| InChIKey | KTIYEWBPYDTHEK-YHYXCUFMSA-N |
| XLogP | 5.56 |
| TPSA | 273.76 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 79 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1073.29 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 22 |
Frequently Asked Questions
What is the IUPAC name of (7R)-N-[3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide;ethane;(7R)-N-[3-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-N-[3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide;ethane;(7R)-N-[3-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 163723207) is (7R)-N-[3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide;ethane;(7R)-N-[3-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7R)-N-[3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide;ethane;(7R)-N-[3-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-N-[3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide;ethane;(7R)-N-[3-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide is CC.CC1=C(C(=O)Nc2ccc3[nH]nc(-c4cc(N5CCN(C)[C@@H](C)C5)ncn4)c3c2)[C@@H](C)n2nnnc2N1C.CCN1CCN(c2cc(-c3n[nH]c4ccc(NC(=O)C5=C(C)N(C)c6nnnn6[C@@H]5C)cc34)ncn2)C[C@@H]1C.
What is the InChIKey of (7R)-N-[3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide;ethane;(7R)-N-[3-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is KTIYEWBPYDTHEK-YHYXCUFMSA-N. The full InChI is InChI=1S/C26H32N12O.C25H30N12O.C2H6/c1-6-36-9-10-37(13-15(36)2)22-12-21(27-14-28-22)24-19-11-18(7-8-20(19)30-31-24)29-25(39)23-16(3)35(5)26-32-33-34-38(26)17(23)4;1-14-12-36(9-8-34(14)4)21-11-20(26-13-27-21)23-18-10-17(6-7-19(18)29-30-23)28-24(38)22-15(2)35(5)25-31-32-33-37(25)16(22)3;1-2/h7-8,11-12,14-15,17H,6,9-10,13H2,1-5H3,(H,29,39)(H,30,31);6-7,10-11,13-14,16H,8-9,12H2,1-5H3,(H,28,38)(H,29,30);1-2H3/t15-,17+;14-,16+;/m00./s1.
What are the key properties of (7R)-N-[3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide;ethane;(7R)-N-[3-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-N-[3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide;ethane;(7R)-N-[3-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 1073.29 g/mol, XLogP of 5.56, 9 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-[3-[6-[(3S)-3,4-dimethylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide;ethane;(7R)-N-[3-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 163723207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 163723207 — identifiers, structure, computed properties (public domain)
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