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

C39H39N11O2 — CID 156595987

IUPAC5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(2-methyl-4-pyridinyl)-4H-pyrazole-3-carboxamide
SMILESCc1cc(NC(=O)C2=NN=C(c3cncc(-c4ccnc(Nc5cc(NC(=O)c6ccc(CN7CCN(C)CC7)cc6)ccc5C)n4)c3)C2)ccn1
InChIInChI=1S/C39H39N11O2/c1-25-4-9-31(43-37(51)28-7-5-27(6-8-28)24-50-16-14-49(3)15-17-50)20-34(25)46-39-42-13-11-33(45-39)29-19-30(23-40-22-29)35-21-36(48-47-35)38(52)44-32-10-12-41-26(2)18-32/h4-13,18-20,22-23H,14-17,21,24H2,1-3H3,(H,43,51)(H,41,44,52)(H,42,45,46)
InChIKeyMRAGPKBXJJGPCW-UHFFFAOYSA-N
MW693.82 g/mol
LogP5.48
Rot. Bonds10

About 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-4H-pyrazole-3-carboxamide (PubChem CID 156595987) has the molecular formula C39H39N11O2 and a molecular weight of 693.82 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-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-4H-pyrazole-3-carboxamide
PubChem CID156595987
Molecular FormulaC39H39N11O2
Molecular Weight693.82 g/mol
Exact Mass693.33
IUPAC Name5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(2-methyl-4-pyridinyl)-4H-pyrazole-3-carboxamide
SMILESCc1cc(NC(=O)C2=NN=C(c3cncc(-c4ccnc(Nc5cc(NC(=O)c6ccc(CN7CCN(C)CC7)cc6)ccc5C)n4)c3)C2)ccn1
InChIInChI=1S/C39H39N11O2/c1-25-4-9-31(43-37(51)28-7-5-27(6-8-28)24-50-16-14-49(3)15-17-50)20-34(25)46-39-42-13-11-33(45-39)29-19-30(23-40-22-29)35-21-36(48-47-35)38(52)44-32-10-12-41-26(2)18-32/h4-13,18-20,22-23H,14-17,21,24H2,1-3H3,(H,43,51)(H,41,44,52)(H,42,45,46)
InChIKeyMRAGPKBXJJGPCW-UHFFFAOYSA-N
XLogP5.48
TPSA152.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.82
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-4H-pyrazole-3-carboxamide (CID 156595987) is 5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-N-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-4H-pyrazole-3-carboxamide is Cc1cc(NC(=O)C2=NN=C(c3cncc(-c4ccnc(Nc5cc(NC(=O)c6ccc(CN7CCN(C)CC7)cc6)ccc5C)n4)c3)C2)ccn1.
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-(2-methyl-4-pyridinyl)-4H-pyrazole-3-carboxamide?
The InChIKey is MRAGPKBXJJGPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N11O2/c1-25-4-9-31(43-37(51)28-7-5-27(6-8-28)24-50-16-14-49(3)15-17-50)20-34(25)46-39-42-13-11-33(45-39)29-19-30(23-40-22-29)35-21-36(48-47-35)38(52)44-32-10-12-41-26(2)18-32/h4-13,18-20,22-23H,14-17,21,24H2,1-3H3,(H,43,51)(H,41,44,52)(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-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-4H-pyrazole-3-carboxamide has a molecular weight of 693.82 g/mol, XLogP of 5.48, 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-(2-methyl-4-pyridinyl)-4H-pyrazole-3-carboxamide is sourced from PubChem (CID 156595987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).