N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide

C32H24N6O2S2 — CID 129103006

IUPACN-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cncc(NC(=O)c3ccc(-c4cccs4)s3)c2)cc1Nc1nccc(-c2ccccc2)n1
InChIInChI=1S/C32H24N6O2S2/c1-20-9-10-23(17-26(20)38-32-34-14-13-25(37-32)21-6-3-2-4-7-21)35-30(39)22-16-24(19-33-18-22)36-31(40)29-12-11-28(42-29)27-8-5-15-41-27/h2-19H,1H3,(H,35,39)(H,36,40)(H,34,37,38)
InChIKeyKDHRGDXACJMABE-UHFFFAOYSA-N
MW588.72 g/mol
LogP7.89
Rot. Bonds8

About N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide

N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide (PubChem CID 129103006) has the molecular formula C32H24N6O2S2 and a molecular weight of 588.72 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide
PubChem CID129103006
Molecular FormulaC32H24N6O2S2
Molecular Weight588.72 g/mol
Exact Mass588.14
IUPAC NameN-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cncc(NC(=O)c3ccc(-c4cccs4)s3)c2)cc1Nc1nccc(-c2ccccc2)n1
InChIInChI=1S/C32H24N6O2S2/c1-20-9-10-23(17-26(20)38-32-34-14-13-25(37-32)21-6-3-2-4-7-21)35-30(39)22-16-24(19-33-18-22)36-31(40)29-12-11-28(42-29)27-8-5-15-41-27/h2-19H,1H3,(H,35,39)(H,36,40)(H,34,37,38)
InChIKeyKDHRGDXACJMABE-UHFFFAOYSA-N
XLogP7.89
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.72
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide?
The IUPAC name of N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide (CID 129103006) is N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide?
The canonical SMILES for N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide is Cc1ccc(NC(=O)c2cncc(NC(=O)c3ccc(-c4cccs4)s3)c2)cc1Nc1nccc(-c2ccccc2)n1.
What is the InChIKey of N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide?
The InChIKey is KDHRGDXACJMABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N6O2S2/c1-20-9-10-23(17-26(20)38-32-34-14-13-25(37-32)21-6-3-2-4-7-21)35-30(39)22-16-24(19-33-18-22)36-31(40)29-12-11-28(42-29)27-8-5-15-41-27/h2-19H,1H3,(H,35,39)(H,36,40)(H,34,37,38).
What are the key properties of N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide?
N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide has a molecular weight of 588.72 g/mol, XLogP of 7.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 129103006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).