ethane;ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylate

C26H35N9O3 — CID 171818458

About ethane;ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylate

ethane;ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylate (PubChem CID 171818458) has the molecular formula C26H35N9O3 and a molecular weight of 521.63 g/mol. Its IUPAC name is ethane;ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethane;ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylate
• PubChem CID: 171818458
• Molecular Formula: C26H35N9O3
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.29
• IUPAC Name: ethane;ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylate
• SMILES: CC.CCOC(=O)c1cnc(Nc2c(C)nn(CC)c2C)nc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C24H29N9O3.C2H6/c1-7-33-15(4)19(14(3)30-33)28-24-25-12-17(23(34)36-8-2)22(29-24)27-18-11-9-10-16(20(18)35-6)21-26-13-32(5)31-21;1-2/h9-13H,7-8H2,1-6H3,(H2,25,27,28,29);1-2H3
• InChIKey: CWOOPRQHHHGCOZ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 133.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylate?

The IUPAC name of ethane;ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylate (CID 171818458) is ethane;ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylate.

What is the SMILES notation for ethane;ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylate?

The canonical SMILES for ethane;ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylate is CC.CCOC(=O)c1cnc(Nc2c(C)nn(CC)c2C)nc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of ethane;ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylate?

The InChIKey is CWOOPRQHHHGCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O3.C2H6/c1-7-33-15(4)19(14(3)30-33)28-24-25-12-17(23(34)36-8-2)22(29-24)27-18-11-9-10-16(20(18)35-6)21-26-13-32(5)31-21;1-2/h9-13H,7-8H2,1-6H3,(H2,25,27,28,29);1-2H3.

What are the key properties of ethane;ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylate?

ethane;ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylate has a molecular weight of 521.63 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 171818458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).