4-ethoxy-N-(7-methoxy-2-methylindazol-5-yl)-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide;4-methylbenzenesulfonic acid

C28H35N7O6S — CID 175897273

About 4-ethoxy-N-(7-methoxy-2-methylindazol-5-yl)-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide;4-methylbenzenesulfonic acid

4-ethoxy-N-(7-methoxy-2-methylindazol-5-yl)-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide;4-methylbenzenesulfonic acid (PubChem CID 175897273) has the molecular formula C28H35N7O6S and a molecular weight of 597.70 g/mol. Its IUPAC name is 4-ethoxy-N-(7-methoxy-2-methylindazol-5-yl)-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-ethoxy-N-(7-methoxy-2-methylindazol-5-yl)-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide;4-methylbenzenesulfonic acid
• PubChem CID: 175897273
• Molecular Formula: C28H35N7O6S
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.24
• IUPAC Name: 4-ethoxy-N-(7-methoxy-2-methylindazol-5-yl)-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide;4-methylbenzenesulfonic acid
• SMILES: CCOc1nc(N2CC[C@H](NC)C2)ncc1C(=O)Nc1cc(OC)c2nn(C)cc2c1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C21H27N7O3.C7H8O3S/c1-5-31-20-16(10-23-21(25-20)28-7-6-14(12-28)22-2)19(29)24-15-8-13-11-27(3)26-18(13)17(9-15)30-4;1-6-2-4-7(5-3-6)11(8,9)10/h8-11,14,22H,5-7,12H2,1-4H3,(H,24,29);2-5H,1H3,(H,8,9,10)/t14-;/m0./s1
• InChIKey: QIPCZWKQWGLOLV-UQKRIMTDSA-N
• XLogP: 3.06
• TPSA: 160.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(7-methoxy-2-methylindazol-5-yl)-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide;4-methylbenzenesulfonic acid?

The IUPAC name of 4-ethoxy-N-(7-methoxy-2-methylindazol-5-yl)-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide;4-methylbenzenesulfonic acid (CID 175897273) is 4-ethoxy-N-(7-methoxy-2-methylindazol-5-yl)-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide;4-methylbenzenesulfonic acid.

What is the SMILES notation for 4-ethoxy-N-(7-methoxy-2-methylindazol-5-yl)-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide;4-methylbenzenesulfonic acid?

The canonical SMILES for 4-ethoxy-N-(7-methoxy-2-methylindazol-5-yl)-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide;4-methylbenzenesulfonic acid is CCOc1nc(N2CC[C@H](NC)C2)ncc1C(=O)Nc1cc(OC)c2nn(C)cc2c1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 4-ethoxy-N-(7-methoxy-2-methylindazol-5-yl)-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide;4-methylbenzenesulfonic acid?

The InChIKey is QIPCZWKQWGLOLV-UQKRIMTDSA-N. The full InChI is InChI=1S/C21H27N7O3.C7H8O3S/c1-5-31-20-16(10-23-21(25-20)28-7-6-14(12-28)22-2)19(29)24-15-8-13-11-27(3)26-18(13)17(9-15)30-4;1-6-2-4-7(5-3-6)11(8,9)10/h8-11,14,22H,5-7,12H2,1-4H3,(H,24,29);2-5H,1H3,(H,8,9,10)/t14-;/m0./s1.

What are the key properties of 4-ethoxy-N-(7-methoxy-2-methylindazol-5-yl)-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide;4-methylbenzenesulfonic acid?

4-ethoxy-N-(7-methoxy-2-methylindazol-5-yl)-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide;4-methylbenzenesulfonic acid has a molecular weight of 597.70 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-(7-methoxy-2-methylindazol-5-yl)-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 175897273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).