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

C40H40N10O2 — CID 156596004

IUPAC5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(3-methylphenyl)-4H-pyrazole-3-carboxamide
SMILESCc1cccc(NC(=O)C2=NN=C(c3cncc(-c4ccnc(Nc5cc(NC(=O)c6ccc(CN7CCN(C)CC7)cc6)ccc5C)n4)c3)C2)c1
InChIInChI=1S/C40H40N10O2/c1-26-5-4-6-32(19-26)44-39(52)37-22-36(47-48-37)31-20-30(23-41-24-31)34-13-14-42-40(45-34)46-35-21-33(12-7-27(35)2)43-38(51)29-10-8-28(9-11-29)25-50-17-15-49(3)16-18-50/h4-14,19-21,23-24H,15-18,22,25H2,1-3H3,(H,43,51)(H,44,52)(H,42,45,46)
InChIKeyIJFFMXZETMQIDH-UHFFFAOYSA-N
MW692.83 g/mol
LogP6.09
Rot. Bonds10

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

5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(3-methylphenyl)-4H-pyrazole-3-carboxamide (PubChem CID 156596004) has the molecular formula C40H40N10O2 and a molecular weight of 692.83 g/mol. Its IUPAC name is 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(3-methylphenyl)-4H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(3-methylphenyl)-4H-pyrazole-3-carboxamide
PubChem CID156596004
Molecular FormulaC40H40N10O2
Molecular Weight692.83 g/mol
Exact Mass692.33
IUPAC Name5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(3-methylphenyl)-4H-pyrazole-3-carboxamide
SMILESCc1cccc(NC(=O)C2=NN=C(c3cncc(-c4ccnc(Nc5cc(NC(=O)c6ccc(CN7CCN(C)CC7)cc6)ccc5C)n4)c3)C2)c1
InChIInChI=1S/C40H40N10O2/c1-26-5-4-6-32(19-26)44-39(52)37-22-36(47-48-37)31-20-30(23-41-24-31)34-13-14-42-40(45-34)46-35-21-33(12-7-27(35)2)43-38(51)29-10-8-28(9-11-29)25-50-17-15-49(3)16-18-50/h4-14,19-21,23-24H,15-18,22,25H2,1-3H3,(H,43,51)(H,44,52)(H,42,45,46)
InChIKeyIJFFMXZETMQIDH-UHFFFAOYSA-N
XLogP6.09
TPSA140.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.83
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(3-methylphenyl)-4H-pyrazole-3-carboxamide?
The IUPAC name of 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(3-methylphenyl)-4H-pyrazole-3-carboxamide (CID 156596004) is 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(3-methylphenyl)-4H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(3-methylphenyl)-4H-pyrazole-3-carboxamide?
The canonical SMILES for 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(3-methylphenyl)-4H-pyrazole-3-carboxamide is Cc1cccc(NC(=O)C2=NN=C(c3cncc(-c4ccnc(Nc5cc(NC(=O)c6ccc(CN7CCN(C)CC7)cc6)ccc5C)n4)c3)C2)c1.
What is the InChIKey of 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(3-methylphenyl)-4H-pyrazole-3-carboxamide?
The InChIKey is IJFFMXZETMQIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N10O2/c1-26-5-4-6-32(19-26)44-39(52)37-22-36(47-48-37)31-20-30(23-41-24-31)34-13-14-42-40(45-34)46-35-21-33(12-7-27(35)2)43-38(51)29-10-8-28(9-11-29)25-50-17-15-49(3)16-18-50/h4-14,19-21,23-24H,15-18,22,25H2,1-3H3,(H,43,51)(H,44,52)(H,42,45,46).
What are the key properties of 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(3-methylphenyl)-4H-pyrazole-3-carboxamide?
5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(3-methylphenyl)-4H-pyrazole-3-carboxamide has a molecular weight of 692.83 g/mol, XLogP of 6.09, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(3-methylphenyl)-4H-pyrazole-3-carboxamide is sourced from PubChem (CID 156596004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).