6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;3,3-difluorocyclobutan-1-amine;4-N-(3,3-difluorocyclobutyl)-6-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine

C36H45ClF8N12 — CID 162257901

IUPAC6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;3,3-difluorocyclobutan-1-amine;4-N-(3,3-difluorocyclobutyl)-6-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine
SMILESCc1ccn(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(NC3CC(F)(F)C3)n2)n1.NC1CC(F)(F)C1
InChIInChI=1S/C18H22F4N6.C14H16ClF2N5.C4H7F2N/c1-11-4-7-28(27-11)16-25-14(23-12-2-5-17(19,20)6-3-12)8-15(26-16)24-13-9-18(21,22)10-13;1-9-4-7-22(21-9)13-19-11(15)8-12(20-13)18-10-2-5-14(16,17)6-3-10;5-4(6)1-3(7)2-4/h4,7-8,12-13H,2-3,5-6,9-10H2,1H3,(H2,23,24,25,26);4,7-8,10H,2-3,5-6H2,1H3,(H,18,19,20);3H,1-2,7H2
InChIKeyZYVOCPDILUUPMQ-UHFFFAOYSA-N
MW833.28 g/mol
LogP8.53
Rot. Bonds8

About 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;3,3-difluorocyclobutan-1-amine;4-N-(3,3-difluorocyclobutyl)-6-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine

6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;3,3-difluorocyclobutan-1-amine;4-N-(3,3-difluorocyclobutyl)-6-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine (PubChem CID 162257901) has the molecular formula C36H45ClF8N12 and a molecular weight of 833.28 g/mol. Its IUPAC name is 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;3,3-difluorocyclobutan-1-amine;4-N-(3,3-difluorocyclobutyl)-6-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;3,3-difluorocyclobutan-1-amine;4-N-(3,3-difluorocyclobutyl)-6-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine
PubChem CID162257901
Molecular FormulaC36H45ClF8N12
Molecular Weight833.28 g/mol
Exact Mass832.35
IUPAC Name6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;3,3-difluorocyclobutan-1-amine;4-N-(3,3-difluorocyclobutyl)-6-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine
SMILESCc1ccn(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(NC3CC(F)(F)C3)n2)n1.NC1CC(F)(F)C1
InChIInChI=1S/C18H22F4N6.C14H16ClF2N5.C4H7F2N/c1-11-4-7-28(27-11)16-25-14(23-12-2-5-17(19,20)6-3-12)8-15(26-16)24-13-9-18(21,22)10-13;1-9-4-7-22(21-9)13-19-11(15)8-12(20-13)18-10-2-5-14(16,17)6-3-10;5-4(6)1-3(7)2-4/h4,7-8,12-13H,2-3,5-6,9-10H2,1H3,(H2,23,24,25,26);4,7-8,10H,2-3,5-6H2,1H3,(H,18,19,20);3H,1-2,7H2
InChIKeyZYVOCPDILUUPMQ-UHFFFAOYSA-N
XLogP8.53
TPSA149.31 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.28
LogP ≤ 58.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;3,3-difluorocyclobutan-1-amine;4-N-(3,3-difluorocyclobutyl)-6-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine with MolForge

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Related Compounds

6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
CID 132206871
6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
CID 132206894
4-chloro-N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine
CID 132207843
6-chloro-N-(4-fluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
CID 139300283
6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
CID 139300550
6-chloro-N-(4-fluorocyclohexyl)-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
CID 139300591
4-chloro-N-(4,4-difluorocyclohexyl)-6-(5-methylpyrazol-1-yl)pyrimidin-2-amine
CID 139320034
6-chloro-N-(4,4-difluorocyclohexyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;4,4-difluorocyclohexan-1-amine
CID 157087858
5-bromo-4-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-2-amine;5-bromo-N-(4,4-difluorocyclohexyl)-4-methyl-6-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine;4-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-2-amine
CID 157239743
6-chloro-N-(4,4-difluorocyclohexyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-6-morpholin-4-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine;morpholine
CID 157328774
2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(4-fluoropyrazol-1-yl)-6-methylpyrimidin-4-amine;4-fluoro-1H-pyrazole
CID 157468443
2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]pyrazole-3-carbonitrile;1H-pyrazole-5-carbonitrile
CID 157796891

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;3,3-difluorocyclobutan-1-amine;4-N-(3,3-difluorocyclobutyl)-6-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine?
The IUPAC name of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;3,3-difluorocyclobutan-1-amine;4-N-(3,3-difluorocyclobutyl)-6-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine (CID 162257901) is 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;3,3-difluorocyclobutan-1-amine;4-N-(3,3-difluorocyclobutyl)-6-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;3,3-difluorocyclobutan-1-amine;4-N-(3,3-difluorocyclobutyl)-6-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;3,3-difluorocyclobutan-1-amine;4-N-(3,3-difluorocyclobutyl)-6-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine is Cc1ccn(-c2nc(Cl)cc(NC3CCC(F)(F)CC3)n2)n1.Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(NC3CC(F)(F)C3)n2)n1.NC1CC(F)(F)C1.
What is the InChIKey of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;3,3-difluorocyclobutan-1-amine;4-N-(3,3-difluorocyclobutyl)-6-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine?
The InChIKey is ZYVOCPDILUUPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4N6.C14H16ClF2N5.C4H7F2N/c1-11-4-7-28(27-11)16-25-14(23-12-2-5-17(19,20)6-3-12)8-15(26-16)24-13-9-18(21,22)10-13;1-9-4-7-22(21-9)13-19-11(15)8-12(20-13)18-10-2-5-14(16,17)6-3-10;5-4(6)1-3(7)2-4/h4,7-8,12-13H,2-3,5-6,9-10H2,1H3,(H2,23,24,25,26);4,7-8,10H,2-3,5-6H2,1H3,(H,18,19,20);3H,1-2,7H2.
What are the key properties of 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;3,3-difluorocyclobutan-1-amine;4-N-(3,3-difluorocyclobutyl)-6-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine?
6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;3,3-difluorocyclobutan-1-amine;4-N-(3,3-difluorocyclobutyl)-6-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine has a molecular weight of 833.28 g/mol, XLogP of 8.53, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;3,3-difluorocyclobutan-1-amine;4-N-(3,3-difluorocyclobutyl)-6-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 162257901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).