N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-methylphenyl]-5-[(4-thiophen-2-ylbenzoyl)amino]pyridine-3-carboxamide

C41H38N8O3S — CID 129102725

IUPACN-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-methylphenyl]-5-[(4-thiophen-2-ylbenzoyl)amino]pyridine-3-carboxamide
SMILESCCN1CCN(C(=O)c2ccc(-c3ccnc(Nc4cc(NC(=O)c5cncc(NC(=O)c6ccc(-c7cccs7)cc6)c5)ccc4C)n3)cc2)CC1
InChIInChI=1S/C41H38N8O3S/c1-3-48-18-20-49(21-19-48)40(52)31-13-7-28(8-14-31)35-16-17-43-41(46-35)47-36-24-33(15-6-27(36)2)44-39(51)32-23-34(26-42-25-32)45-38(50)30-11-9-29(10-12-30)37-5-4-22-53-37/h4-17,22-26H,3,18-21H2,1-2H3,(H,44,51)(H,45,50)(H,43,46,47)
InChIKeyZYHSHLUBOOPPMI-UHFFFAOYSA-N
MW722.88 g/mol
LogP7.60
Rot. Bonds10

About N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-methylphenyl]-5-[(4-thiophen-2-ylbenzoyl)amino]pyridine-3-carboxamide

N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-methylphenyl]-5-[(4-thiophen-2-ylbenzoyl)amino]pyridine-3-carboxamide (PubChem CID 129102725) has the molecular formula C41H38N8O3S and a molecular weight of 722.88 g/mol. Its IUPAC name is N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-methylphenyl]-5-[(4-thiophen-2-ylbenzoyl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-methylphenyl]-5-[(4-thiophen-2-ylbenzoyl)amino]pyridine-3-carboxamide
PubChem CID129102725
Molecular FormulaC41H38N8O3S
Molecular Weight722.88 g/mol
Exact Mass722.28
IUPAC NameN-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-methylphenyl]-5-[(4-thiophen-2-ylbenzoyl)amino]pyridine-3-carboxamide
SMILESCCN1CCN(C(=O)c2ccc(-c3ccnc(Nc4cc(NC(=O)c5cncc(NC(=O)c6ccc(-c7cccs7)cc6)c5)ccc4C)n3)cc2)CC1
InChIInChI=1S/C41H38N8O3S/c1-3-48-18-20-49(21-19-48)40(52)31-13-7-28(8-14-31)35-16-17-43-41(46-35)47-36-24-33(15-6-27(36)2)44-39(51)32-23-34(26-42-25-32)45-38(50)30-11-9-29(10-12-30)37-5-4-22-53-37/h4-17,22-26H,3,18-21H2,1-2H3,(H,44,51)(H,45,50)(H,43,46,47)
InChIKeyZYHSHLUBOOPPMI-UHFFFAOYSA-N
XLogP7.60
TPSA132.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.88
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-methylphenyl]-5-[(4-thiophen-2-ylbenzoyl)amino]pyridine-3-carboxamide?
The IUPAC name of N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-methylphenyl]-5-[(4-thiophen-2-ylbenzoyl)amino]pyridine-3-carboxamide (CID 129102725) is N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-methylphenyl]-5-[(4-thiophen-2-ylbenzoyl)amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-methylphenyl]-5-[(4-thiophen-2-ylbenzoyl)amino]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-methylphenyl]-5-[(4-thiophen-2-ylbenzoyl)amino]pyridine-3-carboxamide is CCN1CCN(C(=O)c2ccc(-c3ccnc(Nc4cc(NC(=O)c5cncc(NC(=O)c6ccc(-c7cccs7)cc6)c5)ccc4C)n3)cc2)CC1.
What is the InChIKey of N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-methylphenyl]-5-[(4-thiophen-2-ylbenzoyl)amino]pyridine-3-carboxamide?
The InChIKey is ZYHSHLUBOOPPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N8O3S/c1-3-48-18-20-49(21-19-48)40(52)31-13-7-28(8-14-31)35-16-17-43-41(46-35)47-36-24-33(15-6-27(36)2)44-39(51)32-23-34(26-42-25-32)45-38(50)30-11-9-29(10-12-30)37-5-4-22-53-37/h4-17,22-26H,3,18-21H2,1-2H3,(H,44,51)(H,45,50)(H,43,46,47).
What are the key properties of N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-methylphenyl]-5-[(4-thiophen-2-ylbenzoyl)amino]pyridine-3-carboxamide?
N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-methylphenyl]-5-[(4-thiophen-2-ylbenzoyl)amino]pyridine-3-carboxamide has a molecular weight of 722.88 g/mol, XLogP of 7.60, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-methylphenyl]-5-[(4-thiophen-2-ylbenzoyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 129102725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).