4,5,7,7-tetramethyl-N-[3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]tetrazolo[1,5-a]pyrimidine-6-carboxamide

C26H31N11O — CID 156866685

About 4,5,7,7-tetramethyl-N-[3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]tetrazolo[1,5-a]pyrimidine-6-carboxamide

4,5,7,7-tetramethyl-N-[3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]tetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 156866685) has the molecular formula C26H31N11O and a molecular weight of 513.61 g/mol. Its IUPAC name is 4,5,7,7-tetramethyl-N-[3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]tetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4,5,7,7-tetramethyl-N-[3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]tetrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 156866685
• Molecular Formula: C26H31N11O
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.27
• IUPAC Name: 4,5,7,7-tetramethyl-N-[3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]tetrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccnc(N5CCN[C@@H](C)C5)c4)c3c2)C(C)(C)n2nnnc2N1C
• InChI: InChI=1S/C26H31N11O/c1-15-14-36(11-10-27-15)21-12-17(8-9-28-21)23-19-13-18(6-7-20(19)30-31-23)29-24(38)22-16(2)35(5)25-32-33-34-37(25)26(22,3)4/h6-9,12-13,15,27H,10-11,14H2,1-5H3,(H,29,38)(H,30,31)/t15-/m0/s1
• InChIKey: OATZHAVLBCFHSK-HNNXBMFYSA-N
• XLogP: 2.51
• TPSA: 132.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4,5,7,7-tetramethyl-N-[3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]tetrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 4,5,7,7-tetramethyl-N-[3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]tetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 156866685) is 4,5,7,7-tetramethyl-N-[3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]tetrazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 4,5,7,7-tetramethyl-N-[3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]tetrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 4,5,7,7-tetramethyl-N-[3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]tetrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccnc(N5CCN[C@@H](C)C5)c4)c3c2)C(C)(C)n2nnnc2N1C.

What is the InChIKey of 4,5,7,7-tetramethyl-N-[3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]tetrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is OATZHAVLBCFHSK-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H31N11O/c1-15-14-36(11-10-27-15)21-12-17(8-9-28-21)23-19-13-18(6-7-20(19)30-31-23)29-24(38)22-16(2)35(5)25-32-33-34-37(25)26(22,3)4/h6-9,12-13,15,27H,10-11,14H2,1-5H3,(H,29,38)(H,30,31)/t15-/m0/s1.

What are the key properties of 4,5,7,7-tetramethyl-N-[3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]tetrazolo[1,5-a]pyrimidine-6-carboxamide?

4,5,7,7-tetramethyl-N-[3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]tetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 513.61 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,7,7-tetramethyl-N-[3-[2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1H-indazol-5-yl]tetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 156866685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).