(7R)-N-[3-[(1Z,3E)-1-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-1-(methylideneamino)penta-1,3-dien-3-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide

C28H37N11O — CID 174159443

About (7R)-N-[3-[(1Z,3E)-1-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-1-(methylideneamino)penta-1,3-dien-3-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-N-[3-[(1Z,3E)-1-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-1-(methylideneamino)penta-1,3-dien-3-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 174159443) has the molecular formula C28H37N11O and a molecular weight of 543.68 g/mol. Its IUPAC name is (7R)-N-[3-[(1Z,3E)-1-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-1-(methylideneamino)penta-1,3-dien-3-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-N-[3-[(1Z,3E)-1-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-1-(methylideneamino)penta-1,3-dien-3-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 174159443
• Molecular Formula: C28H37N11O
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.32
• IUPAC Name: (7R)-N-[3-[(1Z,3E)-1-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-1-(methylideneamino)penta-1,3-dien-3-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: C=N/C(=C\C(=C/C)c1n[nH]c2ccc(NC(=O)C3=C(C)N(C)c4nnnn4[C@@H]3C)cc12)N1CCN(CC)[C@@H](C)C1
• InChI: InChI=1S/C28H37N11O/c1-8-20(14-24(29-6)38-13-12-37(9-2)17(3)16-38)26-22-15-21(10-11-23(22)31-32-26)30-27(40)25-18(4)36(7)28-33-34-35-39(28)19(25)5/h8,10-11,14-15,17,19H,6,9,12-13,16H2,1-5,7H3,(H,30,40)(H,31,32)/b20-8+,24-14+/t17-,19+/m0/s1
• InChIKey: LLPLKBRCEKPDJL-NHRAAVCUSA-N
• XLogP: 3.44
• TPSA: 123.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-N-[3-[(1Z,3E)-1-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-1-(methylideneamino)penta-1,3-dien-3-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7R)-N-[3-[(1Z,3E)-1-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-1-(methylideneamino)penta-1,3-dien-3-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 174159443) is (7R)-N-[3-[(1Z,3E)-1-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-1-(methylideneamino)penta-1,3-dien-3-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-[(1Z,3E)-1-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-1-(methylideneamino)penta-1,3-dien-3-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for (7R)-N-[3-[(1Z,3E)-1-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-1-(methylideneamino)penta-1,3-dien-3-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide is C=N/C(=C\C(=C/C)c1n[nH]c2ccc(NC(=O)C3=C(C)N(C)c4nnnn4[C@@H]3C)cc12)N1CCN(CC)[C@@H](C)C1.

What is the InChIKey of (7R)-N-[3-[(1Z,3E)-1-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-1-(methylideneamino)penta-1,3-dien-3-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is LLPLKBRCEKPDJL-NHRAAVCUSA-N. The full InChI is InChI=1S/C28H37N11O/c1-8-20(14-24(29-6)38-13-12-37(9-2)17(3)16-38)26-22-15-21(10-11-23(22)31-32-26)30-27(40)25-18(4)36(7)28-33-34-35-39(28)19(25)5/h8,10-11,14-15,17,19H,6,9,12-13,16H2,1-5,7H3,(H,30,40)(H,31,32)/b20-8+,24-14+/t17-,19+/m0/s1.

What are the key properties of (7R)-N-[3-[(1Z,3E)-1-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-1-(methylideneamino)penta-1,3-dien-3-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide?

(7R)-N-[3-[(1Z,3E)-1-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-1-(methylideneamino)penta-1,3-dien-3-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 543.68 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-[3-[(1Z,3E)-1-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-1-(methylideneamino)penta-1,3-dien-3-yl]-1H-indazol-5-yl]-4,5,7-trimethyl-7H-tetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 174159443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).