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

C20H22N6OS — CID 134363249

IUPACN-[4-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(C)c2C)n[nH]1
InChIInChI=1S/C20H22N6OS/c1-11-10-17(26-25-11)23-18-12(2)13(3)21-20(24-18)28-16-8-6-15(7-9-16)22-19(27)14-4-5-14/h6-10,14H,4-5H2,1-3H3,(H,22,27)(H2,21,23,24,25,26)
InChIKeyOTJDVFSBUYCCSN-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.37
Rot. Bonds6

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

N-[4-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 134363249) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[4-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID134363249
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC NameN-[4-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(C)c2C)n[nH]1
InChIInChI=1S/C20H22N6OS/c1-11-10-17(26-25-11)23-18-12(2)13(3)21-20(24-18)28-16-8-6-15(7-9-16)22-19(27)14-4-5-14/h6-10,14H,4-5H2,1-3H3,(H,22,27)(H2,21,23,24,25,26)
InChIKeyOTJDVFSBUYCCSN-UHFFFAOYSA-N
XLogP4.37
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 122625482
N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 24747174
N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 134363610
5-amino-2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-N-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxamide
CID 11690693
5-amino-2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-N-phenylpyrimidine-4-carboxamide
CID 11511681
5-amino-2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-N-pyridin-4-ylpyrimidine-4-carboxamide
CID 11555130
N-[4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]phenyl]cyclopentanecarboxamide
CID 122635293
5-amino-2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide
CID 11699070
N-[4-[5-chloro-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 134363630
N-[4-[5-ethyl-4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 134363508
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10050769
N-[4-[5-methoxy-4-[2-methoxyethyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 122625471

Frequently Asked Questions

What is the IUPAC name of N-[4-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 134363249) is N-[4-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(C)c2C)n[nH]1.
What is the InChIKey of N-[4-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is OTJDVFSBUYCCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-11-10-17(26-25-11)23-18-12(2)13(3)21-20(24-18)28-16-8-6-15(7-9-16)22-19(27)14-4-5-14/h6-10,14H,4-5H2,1-3H3,(H,22,27)(H2,21,23,24,25,26).
What are the key properties of N-[4-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 394.50 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 134363249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).