6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-morpholin-4-ylethyl)pyrimidin-4-amine;oxane

C43H62BrF4N11O2 — CID 161133738

IUPAC6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-morpholin-4-ylethyl)pyrimidin-4-amine;oxane
SMILESC1CCOCC1.Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)Br)n2)n1.Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)N3CCOCC3)n2)n1
InChIInChI=1S/C21H30F2N6O.C17H22BrF2N5.C5H10O/c1-14-12-15(2)29(27-14)20-25-18(16(3)28-8-10-30-11-9-28)13-19(26-20)24-17-4-6-21(22,23)7-5-17;1-10-8-11(2)25(24-10)16-22-14(12(3)18)9-15(23-16)21-13-4-6-17(19,20)7-5-13;1-2-4-6-5-3-1/h12-13,16-17H,4-11H2,1-3H3,(H,24,25,26);8-9,12-13H,4-7H2,1-3H3,(H,21,22,23);1-5H2
InChIKeyUMNIGTXKSNAXIX-UHFFFAOYSA-N
MW920.94 g/mol
LogP9.57
Rot. Bonds9

About 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-morpholin-4-ylethyl)pyrimidin-4-amine;oxane

6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-morpholin-4-ylethyl)pyrimidin-4-amine;oxane (PubChem CID 161133738) has the molecular formula C43H62BrF4N11O2 and a molecular weight of 920.94 g/mol. Its IUPAC name is 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-morpholin-4-ylethyl)pyrimidin-4-amine;oxane.

Molecular Properties

Compound Name6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-morpholin-4-ylethyl)pyrimidin-4-amine;oxane
PubChem CID161133738
Molecular FormulaC43H62BrF4N11O2
Molecular Weight920.94 g/mol
Exact Mass919.42
IUPAC Name6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-morpholin-4-ylethyl)pyrimidin-4-amine;oxane
SMILESC1CCOCC1.Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)Br)n2)n1.Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)N3CCOCC3)n2)n1
InChIInChI=1S/C21H30F2N6O.C17H22BrF2N5.C5H10O/c1-14-12-15(2)29(27-14)20-25-18(16(3)28-8-10-30-11-9-28)13-19(26-20)24-17-4-6-21(22,23)7-5-17;1-10-8-11(2)25(24-10)16-22-14(12(3)18)9-15(23-16)21-13-4-6-17(19,20)7-5-13;1-2-4-6-5-3-1/h12-13,16-17H,4-11H2,1-3H3,(H,24,25,26);8-9,12-13H,4-7H2,1-3H3,(H,21,22,23);1-5H2
InChIKeyUMNIGTXKSNAXIX-UHFFFAOYSA-N
XLogP9.57
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.94
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-morpholin-4-ylethyl)pyrimidin-4-amine;oxane with MolForge

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Related Compounds

6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;[6-[(4,4-difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methanol;N-(4,4-difluorocyclohexyl)-6-[(dimethylamino)methyl]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-methylmethanamine
CID 157158136
6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(methoxymethyl)pyrimidin-4-amine
CID 158045001
6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-morpholin-4-ylpyrimidin-4-amine;morpholine
CID 159038534
6-(bromomethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-amine;1-methylpiperazine
CID 159247636
6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(2-methylmorpholin-4-yl)pyrimidin-4-amine;2-methylmorpholine
CID 159313782
6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-(2,6-dimethylmorpholin-4-yl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;2,6-dimethylmorpholine
CID 160651176
6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-propan-2-yloxyethyl)pyrimidin-4-amine
CID 160784473

Frequently Asked Questions

What is the IUPAC name of 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-morpholin-4-ylethyl)pyrimidin-4-amine;oxane?
The IUPAC name of 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-morpholin-4-ylethyl)pyrimidin-4-amine;oxane (CID 161133738) is 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-morpholin-4-ylethyl)pyrimidin-4-amine;oxane.
What is the SMILES notation for 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-morpholin-4-ylethyl)pyrimidin-4-amine;oxane?
The canonical SMILES for 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-morpholin-4-ylethyl)pyrimidin-4-amine;oxane is C1CCOCC1.Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)Br)n2)n1.Cc1cc(C)n(-c2nc(NC3CCC(F)(F)CC3)cc(C(C)N3CCOCC3)n2)n1.
What is the InChIKey of 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-morpholin-4-ylethyl)pyrimidin-4-amine;oxane?
The InChIKey is UMNIGTXKSNAXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N6O.C17H22BrF2N5.C5H10O/c1-14-12-15(2)29(27-14)20-25-18(16(3)28-8-10-30-11-9-28)13-19(26-20)24-17-4-6-21(22,23)7-5-17;1-10-8-11(2)25(24-10)16-22-14(12(3)18)9-15(23-16)21-13-4-6-17(19,20)7-5-13;1-2-4-6-5-3-1/h12-13,16-17H,4-11H2,1-3H3,(H,24,25,26);8-9,12-13H,4-7H2,1-3H3,(H,21,22,23);1-5H2.
What are the key properties of 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-morpholin-4-ylethyl)pyrimidin-4-amine;oxane?
6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-morpholin-4-ylethyl)pyrimidin-4-amine;oxane has a molecular weight of 920.94 g/mol, XLogP of 9.57, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromoethyl)-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)-6-(1-morpholin-4-ylethyl)pyrimidin-4-amine;oxane is sourced from PubChem (CID 161133738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).