N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C24H22N6OS — CID 10114282

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2cc(-c3ccccc3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C24H22N6OS/c1-15-13-22(30-29-15)27-21-14-20(16-5-3-2-4-6-16)26-24(28-21)32-19-11-9-18(10-12-19)25-23(31)17-7-8-17/h2-6,9-14,17H,7-8H2,1H3,(H,25,31)(H2,26,27,28,29,30)
InChIKeyGLXTXPWWOYBBCI-UHFFFAOYSA-N
MW442.55 g/mol
LogP5.42
Rot. Bonds7

About N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 10114282) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID10114282
Molecular FormulaC24H22N6OS
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2cc(-c3ccccc3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C24H22N6OS/c1-15-13-22(30-29-15)27-21-14-20(16-5-3-2-4-6-16)26-24(28-21)32-19-11-9-18(10-12-19)25-23(31)17-7-8-17/h2-6,9-14,17H,7-8H2,1H3,(H,25,31)(H2,26,27,28,29,30)
InChIKeyGLXTXPWWOYBBCI-UHFFFAOYSA-N
XLogP5.42
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 10114282) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cc(Nc2cc(-c3ccccc3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is GLXTXPWWOYBBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6OS/c1-15-13-22(30-29-15)27-21-14-20(16-5-3-2-4-6-16)26-24(28-21)32-19-11-9-18(10-12-19)25-23(31)17-7-8-17/h2-6,9-14,17H,7-8H2,1H3,(H,25,31)(H2,26,27,28,29,30).
What are the key properties of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 442.55 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-phenylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 10114282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).