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

C39H36N8O3S2 — CID 129102728

IUPACN-[5-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-2-methylphenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide
SMILESCCN1CCN(C(=O)c2ccc(-c3ccnc(Nc4ccc(C)c(NC(=O)c5cncc(NC(=O)c6ccc(-c7cccs7)s6)c5)c4)n3)cc2)CC1
InChIInChI=1S/C39H36N8O3S2/c1-3-46-16-18-47(19-17-46)38(50)27-9-7-26(8-10-27)31-14-15-41-39(45-31)43-29-11-6-25(2)32(22-29)44-36(48)28-21-30(24-40-23-28)42-37(49)35-13-12-34(52-35)33-5-4-20-51-33/h4-15,20-24H,3,16-19H2,1-2H3,(H,42,49)(H,44,48)(H,41,43,45)
InChIKeyAWAUYJSRYMBNIR-UHFFFAOYSA-N
MW728.90 g/mol
LogP7.66
Rot. Bonds10

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

N-[5-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-2-methylphenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide (PubChem CID 129102728) has the molecular formula C39H36N8O3S2 and a molecular weight of 728.90 g/mol. Its IUPAC name is N-[5-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-2-methylphenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-2-methylphenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide
PubChem CID129102728
Molecular FormulaC39H36N8O3S2
Molecular Weight728.90 g/mol
Exact Mass728.24
IUPAC NameN-[5-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-2-methylphenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide
SMILESCCN1CCN(C(=O)c2ccc(-c3ccnc(Nc4ccc(C)c(NC(=O)c5cncc(NC(=O)c6ccc(-c7cccs7)s6)c5)c4)n3)cc2)CC1
InChIInChI=1S/C39H36N8O3S2/c1-3-46-16-18-47(19-17-46)38(50)27-9-7-26(8-10-27)31-14-15-41-39(45-31)43-29-11-6-25(2)32(22-29)44-36(48)28-21-30(24-40-23-28)42-37(49)35-13-12-34(52-35)33-5-4-20-51-33/h4-15,20-24H,3,16-19H2,1-2H3,(H,42,49)(H,44,48)(H,41,43,45)
InChIKeyAWAUYJSRYMBNIR-UHFFFAOYSA-N
XLogP7.66
TPSA132.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-2-methylphenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide?
The IUPAC name of N-[5-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-2-methylphenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide (CID 129102728) is N-[5-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-2-methylphenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-2-methylphenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide?
The canonical SMILES for N-[5-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-2-methylphenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide is CCN1CCN(C(=O)c2ccc(-c3ccnc(Nc4ccc(C)c(NC(=O)c5cncc(NC(=O)c6ccc(-c7cccs7)s6)c5)c4)n3)cc2)CC1.
What is the InChIKey of N-[5-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-2-methylphenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide?
The InChIKey is AWAUYJSRYMBNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N8O3S2/c1-3-46-16-18-47(19-17-46)38(50)27-9-7-26(8-10-27)31-14-15-41-39(45-31)43-29-11-6-25(2)32(22-29)44-36(48)28-21-30(24-40-23-28)42-37(49)35-13-12-34(52-35)33-5-4-20-51-33/h4-15,20-24H,3,16-19H2,1-2H3,(H,42,49)(H,44,48)(H,41,43,45).
What are the key properties of N-[5-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-2-methylphenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide?
N-[5-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-2-methylphenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide has a molecular weight of 728.90 g/mol, XLogP of 7.66, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-2-methylphenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 129102728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).