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

C23H28N6O2S — CID 23545849

IUPACN-[4-[4-(1-methoxy-2-methylpropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCOCC(C)(C)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
InChIInChI=1S/C23H28N6O2S/c1-14-11-20(29-28-14)26-19-12-18(23(2,3)13-31-4)25-22(27-19)32-17-9-7-16(8-10-17)24-21(30)15-5-6-15/h7-12,15H,5-6,13H2,1-4H3,(H,24,30)(H2,25,26,27,28,29)
InChIKeyLXUNXTMYUOLDPF-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.68
Rot. Bonds9

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

N-[4-[4-(1-methoxy-2-methylpropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 23545849) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[4-[4-(1-methoxy-2-methylpropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-(1-methoxy-2-methylpropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID23545849
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC NameN-[4-[4-(1-methoxy-2-methylpropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCOCC(C)(C)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
InChIInChI=1S/C23H28N6O2S/c1-14-11-20(29-28-14)26-19-12-18(23(2,3)13-31-4)25-22(27-19)32-17-9-7-16(8-10-17)24-21(30)15-5-6-15/h7-12,15H,5-6,13H2,1-4H3,(H,24,30)(H2,25,26,27,28,29)
InChIKeyLXUNXTMYUOLDPF-UHFFFAOYSA-N
XLogP4.68
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 24747174
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10050769
N-[4-[4,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 134363249
ethyl 5-[2-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylamino]-2,2,4,4-tetramethylpentanoate
CID 143830583
methane;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 161231504
N-[4-[5-methoxy-4-[2-methoxyethyl(methyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 122625471
N-[4-[4-(4-butanoylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705756
N-[4-[4-[4-[2-(dimethylamino)acetyl]piperidin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 155383128
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-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide
CID 11699070
N-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide
CID 122625404
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pentadecanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705887

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-methoxy-2-methylpropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-(1-methoxy-2-methylpropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 23545849) is N-[4-[4-(1-methoxy-2-methylpropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-(1-methoxy-2-methylpropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-(1-methoxy-2-methylpropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is COCC(C)(C)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1.
What is the InChIKey of N-[4-[4-(1-methoxy-2-methylpropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is LXUNXTMYUOLDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-14-11-20(29-28-14)26-19-12-18(23(2,3)13-31-4)25-22(27-19)32-17-9-7-16(8-10-17)24-21(30)15-5-6-15/h7-12,15H,5-6,13H2,1-4H3,(H,24,30)(H2,25,26,27,28,29).
What are the key properties of N-[4-[4-(1-methoxy-2-methylpropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-(1-methoxy-2-methylpropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 452.58 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1-methoxy-2-methylpropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 23545849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).