1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one

C23H30N4O2 — CID 89432659

IUPAC1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one
SMILESCOc1cccc(Nc2ncc(C)c(N[C@@H]3CCC[C@H](C(=O)C=C(C)C)C3)n2)c1
InChIInChI=1S/C23H30N4O2/c1-15(2)11-21(28)17-7-5-8-18(12-17)25-22-16(3)14-24-23(27-22)26-19-9-6-10-20(13-19)29-4/h6,9-11,13-14,17-18H,5,7-8,12H2,1-4H3,(H2,24,25,26,27)/t17-,18+/m0/s1
InChIKeyQJUHITCIHWBWHS-ZWKOTPCHSA-N
MW394.52 g/mol
LogP5.04
Rot. Bonds7

About 1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one

1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one (PubChem CID 89432659) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one
PubChem CID89432659
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one
SMILESCOc1cccc(Nc2ncc(C)c(N[C@@H]3CCC[C@H](C(=O)C=C(C)C)C3)n2)c1
InChIInChI=1S/C23H30N4O2/c1-15(2)11-21(28)17-7-5-8-18(12-17)25-22-16(3)14-24-23(27-22)26-19-9-6-10-20(13-19)29-4/h6,9-11,13-14,17-18H,5,7-8,12H2,1-4H3,(H2,24,25,26,27)/t17-,18+/m0/s1
InChIKeyQJUHITCIHWBWHS-ZWKOTPCHSA-N
XLogP5.04
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[4-(3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylic acid
CID 66637738
4-N-cyclopropyl-2-N-[3-(dimethylamino)phenyl]-5-methylpyrimidine-2,4-diamine
CID 117091195
4-N-cyclohexyl-5-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 175747416
1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]ethanone
CID 123184963
N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
CID 89032991
N-cyclopentyl-2-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 109249645
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 44594831
methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate
CID 155463506
N-[5-(3-methoxyanilino)-2-pyridinyl]cyclobutanecarboxamide
CID 113034101
N-cycloheptyl-2-(3-methoxyanilino)pyrimidine-5-carboxamide
CID 109263127
4-[[5-methyl-2-(3-pyrimidin-2-yloxyanilino)pyrimidin-4-yl]amino]adamantan-1-ol
CID 123142363
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one (CID 89432659) is 1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one is COc1cccc(Nc2ncc(C)c(N[C@@H]3CCC[C@H](C(=O)C=C(C)C)C3)n2)c1.
What is the InChIKey of 1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one?
The InChIKey is QJUHITCIHWBWHS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-15(2)11-21(28)17-7-5-8-18(12-17)25-22-16(3)14-24-23(27-22)26-19-9-6-10-20(13-19)29-4/h6,9-11,13-14,17-18H,5,7-8,12H2,1-4H3,(H2,24,25,26,27)/t17-,18+/m0/s1.
What are the key properties of 1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one?
1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one has a molecular weight of 394.52 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 89432659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).