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

C38H33FN8O3S2 — CID 129102727

IUPACN-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-fluorophenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide
SMILESCCN1CCN(C(=O)c2ccc(-c3ccnc(Nc4cc(NC(=O)c5cncc(NC(=O)c6ccc(-c7cccs7)s6)c5)ccc4F)n3)cc2)CC1
InChIInChI=1S/C38H33FN8O3S2/c1-2-46-15-17-47(18-16-46)37(50)25-7-5-24(6-8-25)30-13-14-41-38(44-30)45-31-21-27(9-10-29(31)39)42-35(48)26-20-28(23-40-22-26)43-36(49)34-12-11-33(52-34)32-4-3-19-51-32/h3-14,19-23H,2,15-18H2,1H3,(H,42,48)(H,43,49)(H,41,44,45)
InChIKeyRYSQJJVBQCJJGY-UHFFFAOYSA-N
MW732.87 g/mol
LogP7.49
Rot. Bonds10

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

N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-fluorophenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide (PubChem CID 129102727) has the molecular formula C38H33FN8O3S2 and a molecular weight of 732.87 g/mol. Its IUPAC name is N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-fluorophenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-fluorophenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide
PubChem CID129102727
Molecular FormulaC38H33FN8O3S2
Molecular Weight732.87 g/mol
Exact Mass732.21
IUPAC NameN-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-fluorophenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide
SMILESCCN1CCN(C(=O)c2ccc(-c3ccnc(Nc4cc(NC(=O)c5cncc(NC(=O)c6ccc(-c7cccs7)s6)c5)ccc4F)n3)cc2)CC1
InChIInChI=1S/C38H33FN8O3S2/c1-2-46-15-17-47(18-16-46)37(50)25-7-5-24(6-8-25)30-13-14-41-38(44-30)45-31-21-27(9-10-29(31)39)42-35(48)26-20-28(23-40-22-26)43-36(49)34-12-11-33(52-34)32-4-3-19-51-32/h3-14,19-23H,2,15-18H2,1H3,(H,42,48)(H,43,49)(H,41,44,45)
InChIKeyRYSQJJVBQCJJGY-UHFFFAOYSA-N
XLogP7.49
TPSA132.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.87
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyridin-2-yl)thiophene-2-carboxamide
CID 11237786
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyridin-4-yl)thiophene-2-carboxamide
CID 11489351
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyridin-3-yl)thiophene-2-carboxamide
CID 25190527
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(2-fluoropyridin-4-yl)thiophene-2-carboxamide
CID 25190541
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(6-fluoropyridin-3-yl)thiophene-2-carboxamide
CID 25190543
6-cyclopropyl-N-[5-[[(1R)-1-phenylethyl]carbamoyl]thiophen-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 165415097
4-[({3-[(2-Fluorophenyl)methyl]-3H-imidazo[4,5-C]pyridin-2-YL}sulfanyl)methyl]-N-[(thiophen-2-YL)methyl]benzamide
CID 16011494
N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 145984751
US10030016, Example 8.12.7
CID 52932502
US10030016, Example 2.13.1
CID 52932503
US10030016, Example 8.5.1
CID 67086322
US10030016, Example 8.12.8
CID 68160538

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-fluorophenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide?
The IUPAC name of N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-fluorophenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide (CID 129102727) is N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-fluorophenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-fluorophenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-fluorophenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide is CCN1CCN(C(=O)c2ccc(-c3ccnc(Nc4cc(NC(=O)c5cncc(NC(=O)c6ccc(-c7cccs7)s6)c5)ccc4F)n3)cc2)CC1.
What is the InChIKey of N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-fluorophenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide?
The InChIKey is RYSQJJVBQCJJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33FN8O3S2/c1-2-46-15-17-47(18-16-46)37(50)25-7-5-24(6-8-25)30-13-14-41-38(44-30)45-31-21-27(9-10-29(31)39)42-35(48)26-20-28(23-40-22-26)43-36(49)34-12-11-33(52-34)32-4-3-19-51-32/h3-14,19-23H,2,15-18H2,1H3,(H,42,48)(H,43,49)(H,41,44,45).
What are the key properties of N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-fluorophenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide?
N-[3-[[4-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]amino]-4-fluorophenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide has a molecular weight of 732.87 g/mol, XLogP of 7.49, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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-fluorophenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 129102727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).