1-[4-[[5-tert-butyl-4-(oxetan-3-ylmethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-phenylbutan-2-one

C36H45N7O2 — CID 162484983

IUPAC1-[4-[[5-tert-butyl-4-(oxetan-3-ylmethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-phenylbutan-2-one
SMILESCn1cc(-c2cnc(C(C(=O)CCc3ccccc3)C3CCC(Nc4ncc(C(C)(C)C)c(CC5COC5)n4)CC3)cn2)cn1
InChIInChI=1S/C36H45N7O2/c1-36(2,3)29-18-39-35(42-30(29)16-25-22-45-23-25)41-28-13-11-26(12-14-28)34(33(44)15-10-24-8-6-5-7-9-24)32-20-37-31(19-38-32)27-17-40-43(4)21-27/h5-9,17-21,25-26,28,34H,10-16,22-23H2,1-4H3,(H,39,41,42)
InChIKeyOQMGYGVBFBFZDQ-UHFFFAOYSA-N
MW607.80 g/mol
LogP6.11
Rot. Bonds11

About 1-[4-[[5-tert-butyl-4-(oxetan-3-ylmethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-phenylbutan-2-one

1-[4-[[5-tert-butyl-4-(oxetan-3-ylmethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-phenylbutan-2-one (PubChem CID 162484983) has the molecular formula C36H45N7O2 and a molecular weight of 607.80 g/mol. Its IUPAC name is 1-[4-[[5-tert-butyl-4-(oxetan-3-ylmethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-[4-[[5-tert-butyl-4-(oxetan-3-ylmethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-phenylbutan-2-one
PubChem CID162484983
Molecular FormulaC36H45N7O2
Molecular Weight607.80 g/mol
Exact Mass607.36
IUPAC Name1-[4-[[5-tert-butyl-4-(oxetan-3-ylmethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-phenylbutan-2-one
SMILESCn1cc(-c2cnc(C(C(=O)CCc3ccccc3)C3CCC(Nc4ncc(C(C)(C)C)c(CC5COC5)n4)CC3)cn2)cn1
InChIInChI=1S/C36H45N7O2/c1-36(2,3)29-18-39-35(42-30(29)16-25-22-45-23-25)41-28-13-11-26(12-14-28)34(33(44)15-10-24-8-6-5-7-9-24)32-20-37-31(19-38-32)27-17-40-43(4)21-27/h5-9,17-21,25-26,28,34H,10-16,22-23H2,1-4H3,(H,39,41,42)
InChIKeyOQMGYGVBFBFZDQ-UHFFFAOYSA-N
XLogP6.11
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[5-tert-butyl-4-(oxetan-3-ylmethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-phenylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[[5-tert-butyl-4-(4-chloro-1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one
CID 162484812
N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(oxetan-3-yloxy)-5-(trihydroxymethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
CID 166857197
1-[4-[[5-tert-butyl-4-(4-chloro-1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-dimethylpropyl)-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea
CID 162484642
N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]-3-phenylpropanamide
CID 162484915
2-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-(3,3-dimethylazetidin-1-yl)-2-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]ethanone
CID 162485046
3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]urea
CID 153347577
N-benzyl-6-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 3916665
N-[(1-benzylpyrrolidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 45230985
tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 177052188
4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonyl chloride
CID 177052267
1-[(2S)-2-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95814972
[4-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]amino]cyclohexyl] carbamate
CID 175075606

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-tert-butyl-4-(oxetan-3-ylmethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-phenylbutan-2-one?
The IUPAC name of 1-[4-[[5-tert-butyl-4-(oxetan-3-ylmethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-phenylbutan-2-one (CID 162484983) is 1-[4-[[5-tert-butyl-4-(oxetan-3-ylmethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-phenylbutan-2-one.
What is the SMILES notation for 1-[4-[[5-tert-butyl-4-(oxetan-3-ylmethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-phenylbutan-2-one?
The canonical SMILES for 1-[4-[[5-tert-butyl-4-(oxetan-3-ylmethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-phenylbutan-2-one is Cn1cc(-c2cnc(C(C(=O)CCc3ccccc3)C3CCC(Nc4ncc(C(C)(C)C)c(CC5COC5)n4)CC3)cn2)cn1.
What is the InChIKey of 1-[4-[[5-tert-butyl-4-(oxetan-3-ylmethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-phenylbutan-2-one?
The InChIKey is OQMGYGVBFBFZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O2/c1-36(2,3)29-18-39-35(42-30(29)16-25-22-45-23-25)41-28-13-11-26(12-14-28)34(33(44)15-10-24-8-6-5-7-9-24)32-20-37-31(19-38-32)27-17-40-43(4)21-27/h5-9,17-21,25-26,28,34H,10-16,22-23H2,1-4H3,(H,39,41,42).
What are the key properties of 1-[4-[[5-tert-butyl-4-(oxetan-3-ylmethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-phenylbutan-2-one?
1-[4-[[5-tert-butyl-4-(oxetan-3-ylmethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-phenylbutan-2-one has a molecular weight of 607.80 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-tert-butyl-4-(oxetan-3-ylmethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-phenylbutan-2-one is sourced from PubChem (CID 162484983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).