4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[[1-[2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(pyridin-2-ylamino)pyrimidine-5-carbonyl]amino]ethylamino]-3,5-dimethylpyrazol-4-yl]methylamino]pyrimidine-5-carboxamide

C43H46N20O4 — CID 171626668

About 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[[1-[2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(pyridin-2-ylamino)pyrimidine-5-carbonyl]amino]ethylamino]-3,5-dimethylpyrazol-4-yl]methylamino]pyrimidine-5-carboxamide

4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[[1-[2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(pyridin-2-ylamino)pyrimidine-5-carbonyl]amino]ethylamino]-3,5-dimethylpyrazol-4-yl]methylamino]pyrimidine-5-carboxamide (PubChem CID 171626668) has the molecular formula C43H46N20O4 and a molecular weight of 906.98 g/mol. Its IUPAC name is 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[[1-[2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(pyridin-2-ylamino)pyrimidine-5-carbonyl]amino]ethylamino]-3,5-dimethylpyrazol-4-yl]methylamino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[[1-[2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(pyridin-2-ylamino)pyrimidine-5-carbonyl]amino]ethylamino]-3,5-dimethylpyrazol-4-yl]methylamino]pyrimidine-5-carboxamide
• PubChem CID: 171626668
• Molecular Formula: C43H46N20O4
• Molecular Weight: 906.98 g/mol
• Exact Mass: 906.40
• IUPAC Name: 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[[1-[2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(pyridin-2-ylamino)pyrimidine-5-carbonyl]amino]ethylamino]-3,5-dimethylpyrazol-4-yl]methylamino]pyrimidine-5-carboxamide
• SMILES: COc1c(Nc2nc(NCc3c(C)nn(NCCNC(=O)c4cnc(Nc5ccccn5)nc4Nc4cccc(-c5ncn(C)n5)c4OC)c3C)ncc2C(N)=O)cccc1-c1ncn(C)n1
• InChI: InChI=1S/C43H46N20O4/c1-24-28(19-47-42-48-20-29(36(44)64)39(56-42)53-31-13-9-11-26(34(31)66-5)37-50-22-61(3)59-37)25(2)63(58-24)52-18-17-46-41(65)30-21-49-43(55-33-15-7-8-16-45-33)57-40(30)54-32-14-10-12-27(35(32)67-6)38-51-23-62(4)60-38/h7-16,20-23,52H,17-19H2,1-6H3,(H2,44,64)(H,46,65)(H2,47,48,53,56)(H2,45,49,54,55,57)
• InChIKey: FIEFXRGNJDTFTC-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 294.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.98
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[[1-[2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(pyridin-2-ylamino)pyrimidine-5-carbonyl]amino]ethylamino]-3,5-dimethylpyrazol-4-yl]methylamino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[[1-[2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(pyridin-2-ylamino)pyrimidine-5-carbonyl]amino]ethylamino]-3,5-dimethylpyrazol-4-yl]methylamino]pyrimidine-5-carboxamide (CID 171626668) is 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[[1-[2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(pyridin-2-ylamino)pyrimidine-5-carbonyl]amino]ethylamino]-3,5-dimethylpyrazol-4-yl]methylamino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[[1-[2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(pyridin-2-ylamino)pyrimidine-5-carbonyl]amino]ethylamino]-3,5-dimethylpyrazol-4-yl]methylamino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[[1-[2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(pyridin-2-ylamino)pyrimidine-5-carbonyl]amino]ethylamino]-3,5-dimethylpyrazol-4-yl]methylamino]pyrimidine-5-carboxamide is COc1c(Nc2nc(NCc3c(C)nn(NCCNC(=O)c4cnc(Nc5ccccn5)nc4Nc4cccc(-c5ncn(C)n5)c4OC)c3C)ncc2C(N)=O)cccc1-c1ncn(C)n1.

What is the InChIKey of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[[1-[2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(pyridin-2-ylamino)pyrimidine-5-carbonyl]amino]ethylamino]-3,5-dimethylpyrazol-4-yl]methylamino]pyrimidine-5-carboxamide?

The InChIKey is FIEFXRGNJDTFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N20O4/c1-24-28(19-47-42-48-20-29(36(44)64)39(56-42)53-31-13-9-11-26(34(31)66-5)37-50-22-61(3)59-37)25(2)63(58-24)52-18-17-46-41(65)30-21-49-43(55-33-15-7-8-16-45-33)57-40(30)54-32-14-10-12-27(35(32)67-6)38-51-23-62(4)60-38/h7-16,20-23,52H,17-19H2,1-6H3,(H2,44,64)(H,46,65)(H2,47,48,53,56)(H2,45,49,54,55,57).

What are the key properties of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[[1-[2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(pyridin-2-ylamino)pyrimidine-5-carbonyl]amino]ethylamino]-3,5-dimethylpyrazol-4-yl]methylamino]pyrimidine-5-carboxamide?

4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[[1-[2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(pyridin-2-ylamino)pyrimidine-5-carbonyl]amino]ethylamino]-3,5-dimethylpyrazol-4-yl]methylamino]pyrimidine-5-carboxamide has a molecular weight of 906.98 g/mol, XLogP of 4.00, 19 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[[1-[2-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(pyridin-2-ylamino)pyrimidine-5-carbonyl]amino]ethylamino]-3,5-dimethylpyrazol-4-yl]methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 171626668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).