N-(4-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide

C40H40N10O3 — CID 156596007

About N-(4-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide

N-(4-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide (PubChem CID 156596007) has the molecular formula C40H40N10O3 and a molecular weight of 708.83 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide
• PubChem CID: 156596007
• Molecular Formula: C40H40N10O3
• Molecular Weight: 708.83 g/mol
• Exact Mass: 708.33
• IUPAC Name: N-(4-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide
• SMILES: COc1ccc(NC(=O)C2=NN=C(c3cncc(-c4ccnc(Nc5cc(NC(=O)c6ccc(CN7CCN(C)CC7)cc6)ccc5C)n4)c3)C2)cc1
• InChI: InChI=1S/C40H40N10O3/c1-26-4-9-32(44-38(51)28-7-5-27(6-8-28)25-50-18-16-49(2)17-19-50)21-35(26)46-40-42-15-14-34(45-40)29-20-30(24-41-23-29)36-22-37(48-47-36)39(52)43-31-10-12-33(53-3)13-11-31/h4-15,20-21,23-24H,16-19,22,25H2,1-3H3,(H,43,52)(H,44,51)(H,42,45,46)
• InChIKey: FQEYESALQSIRAQ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 149.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.83
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide?

The IUPAC name of N-(4-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide (CID 156596007) is N-(4-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide.

What is the SMILES notation for N-(4-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide?

The canonical SMILES for N-(4-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide is COc1ccc(NC(=O)C2=NN=C(c3cncc(-c4ccnc(Nc5cc(NC(=O)c6ccc(CN7CCN(C)CC7)cc6)ccc5C)n4)c3)C2)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide?

The InChIKey is FQEYESALQSIRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N10O3/c1-26-4-9-32(44-38(51)28-7-5-27(6-8-28)25-50-18-16-49(2)17-19-50)21-35(26)46-40-42-15-14-34(45-40)29-20-30(24-41-23-29)36-22-37(48-47-36)39(52)43-31-10-12-33(53-3)13-11-31/h4-15,20-21,23-24H,16-19,22,25H2,1-3H3,(H,43,52)(H,44,51)(H,42,45,46).

What are the key properties of N-(4-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide?

N-(4-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide has a molecular weight of 708.83 g/mol, XLogP of 5.79, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide is sourced from PubChem (CID 156596007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).