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

C38H37N11O2 — CID 156595986

IUPAC5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-pyridin-2-yl-4H-pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(C3=NN=C(C(=O)Nc4ccccn4)C3)c2)n1
InChIInChI=1S/C38H37N11O2/c1-25-6-11-30(42-36(50)27-9-7-26(8-10-27)24-49-17-15-48(2)16-18-49)20-32(25)44-38-41-14-12-31(43-38)28-19-29(23-39-22-28)33-21-34(47-46-33)37(51)45-35-5-3-4-13-40-35/h3-14,19-20,22-23H,15-18,21,24H2,1-2H3,(H,42,50)(H,40,45,51)(H,41,43,44)
InChIKeyQMCPPBRAJKQPLH-UHFFFAOYSA-N
MW679.79 g/mol
LogP5.17
Rot. Bonds10

About 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-pyridin-2-yl-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-pyridin-2-yl-4H-pyrazole-3-carboxamide (PubChem CID 156595986) has the molecular formula C38H37N11O2 and a molecular weight of 679.79 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-pyridin-2-yl-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-pyridin-2-yl-4H-pyrazole-3-carboxamide
PubChem CID156595986
Molecular FormulaC38H37N11O2
Molecular Weight679.79 g/mol
Exact Mass679.31
IUPAC Name5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-pyridin-2-yl-4H-pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(C3=NN=C(C(=O)Nc4ccccn4)C3)c2)n1
InChIInChI=1S/C38H37N11O2/c1-25-6-11-30(42-36(50)27-9-7-26(8-10-27)24-49-17-15-48(2)16-18-49)20-32(25)44-38-41-14-12-31(43-38)28-19-29(23-39-22-28)33-21-34(47-46-33)37(51)45-35-5-3-4-13-40-35/h3-14,19-20,22-23H,15-18,21,24H2,1-2H3,(H,42,50)(H,40,45,51)(H,41,43,44)
InChIKeyQMCPPBRAJKQPLH-UHFFFAOYSA-N
XLogP5.17
TPSA152.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.79
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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-pyridin-2-yl-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-pyridin-2-yl-4H-pyrazole-3-carboxamide (CID 156595986) is 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-pyridin-2-yl-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-pyridin-2-yl-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-pyridin-2-yl-4H-pyrazole-3-carboxamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(C3=NN=C(C(=O)Nc4ccccn4)C3)c2)n1.
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-pyridin-2-yl-4H-pyrazole-3-carboxamide?
The InChIKey is QMCPPBRAJKQPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N11O2/c1-25-6-11-30(42-36(50)27-9-7-26(8-10-27)24-49-17-15-48(2)16-18-49)20-32(25)44-38-41-14-12-31(43-38)28-19-29(23-39-22-28)33-21-34(47-46-33)37(51)45-35-5-3-4-13-40-35/h3-14,19-20,22-23H,15-18,21,24H2,1-2H3,(H,42,50)(H,40,45,51)(H,41,43,44).
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-pyridin-2-yl-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-pyridin-2-yl-4H-pyrazole-3-carboxamide has a molecular weight of 679.79 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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-pyridin-2-yl-4H-pyrazole-3-carboxamide is sourced from PubChem (CID 156595986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).