N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine

C71H77F2N21O2 — CID 160743408

IUPACN-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CCOCC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCOCC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCC(F)(F)CC4)n3)c2)cn1
InChIInChI=1S/C25H27F2N7.2C23H25N7O/c1-33-15-20(12-30-33)18-4-3-5-19(10-18)23-29-14-22(21-13-31-34(2)16-21)24(32-23)28-11-17-6-8-25(26,27)9-7-17;1-29-9-6-21(28-29)20-14-24-22(27-23(20)26-19-7-10-31-11-8-19)17-5-3-4-16(12-17)18-13-25-30(2)15-18;1-29-14-18(11-25-29)16-4-3-5-17(10-16)22-24-13-21(19-12-26-30(2)15-19)23(28-22)27-20-6-8-31-9-7-20/h3-5,10,12-17H,6-9,11H2,1-2H3,(H,28,29,32);3-6,9,12-15,19H,7-8,10-11H2,1-2H3,(H,24,26,27);3-5,10-15,20H,6-9H2,1-2H3,(H,24,27,28)
InChIKeyRVWPYQGWHWDSOQ-UHFFFAOYSA-N
MW1294.54 g/mol
LogP12.25
Rot. Bonds16

About N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine

N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine (PubChem CID 160743408) has the molecular formula C71H77F2N21O2 and a molecular weight of 1294.54 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine
PubChem CID160743408
Molecular FormulaC71H77F2N21O2
Molecular Weight1294.54 g/mol
Exact Mass1293.65
IUPAC NameN-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CCOCC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCOCC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCC(F)(F)CC4)n3)c2)cn1
InChIInChI=1S/C25H27F2N7.2C23H25N7O/c1-33-15-20(12-30-33)18-4-3-5-19(10-18)23-29-14-22(21-13-31-34(2)16-21)24(32-23)28-11-17-6-8-25(26,27)9-7-17;1-29-9-6-21(28-29)20-14-24-22(27-23(20)26-19-7-10-31-11-8-19)17-5-3-4-16(12-17)18-13-25-30(2)15-18;1-29-14-18(11-25-29)16-4-3-5-17(10-16)22-24-13-21(19-12-26-30(2)15-19)23(28-22)27-20-6-8-31-9-7-20/h3-5,10,12-17H,6-9,11H2,1-2H3,(H,28,29,32);3-6,9,12-15,19H,7-8,10-11H2,1-2H3,(H,24,26,27);3-5,10-15,20H,6-9H2,1-2H3,(H,24,27,28)
InChIKeyRVWPYQGWHWDSOQ-UHFFFAOYSA-N
XLogP12.25
TPSA238.81 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001294.54
LogP ≤ 512.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Analyze N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine with MolForge

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Related Compounds

5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine
CID 121357837
3-[3-[2-[[2-(2,2-difluoroethyl)pyrazol-3-yl]amino]-6-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-4-yl]-5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-1-ol
CID 155376547
5-[1-[(3R)-3-(4,4-difluoropiperidin-1-yl)cyclohexyl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine;N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxolan-3-amine
CID 157148364
N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]propane-1,3-diamine
CID 157415743
N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-(3-fluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-methylsulfonylcyclobutyl)pyrimidin-4-amine
CID 157546507
N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;2-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]butan-2-ol;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine
CID 157955004
6-(difluoromethyl)-3-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine;3-[6-[2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine;3-[6-[2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine;3-[6-[3-methyl-2-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine;3-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 158034812
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-3-ylmethyl)pyrimidin-4-amine;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine;1,1,1-trifluoro-3-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]propan-2-ol
CID 158054802
3-[2-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;3-[2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile;N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]pyrimidin-2-amine;4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 158247001
N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(pyrrolidin-3-ylmethyl)pyrimidin-4-amine
CID 158315840
(3S)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine;(3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine
CID 158366654
N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol)
CID 158395721

Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine?
The IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine (CID 160743408) is N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CCOCC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCOCC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCC(F)(F)CC4)n3)c2)cn1.
What is the InChIKey of N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine?
The InChIKey is RVWPYQGWHWDSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7.2C23H25N7O/c1-33-15-20(12-30-33)18-4-3-5-19(10-18)23-29-14-22(21-13-31-34(2)16-21)24(32-23)28-11-17-6-8-25(26,27)9-7-17;1-29-9-6-21(28-29)20-14-24-22(27-23(20)26-19-7-10-31-11-8-19)17-5-3-4-16(12-17)18-13-25-30(2)15-18;1-29-14-18(11-25-29)16-4-3-5-17(10-16)22-24-13-21(19-12-26-30(2)15-19)23(28-22)27-20-6-8-31-9-7-20/h3-5,10,12-17H,6-9,11H2,1-2H3,(H,28,29,32);3-6,9,12-15,19H,7-8,10-11H2,1-2H3,(H,24,26,27);3-5,10-15,20H,6-9H2,1-2H3,(H,24,27,28).
What are the key properties of N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine?
N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine has a molecular weight of 1294.54 g/mol, XLogP of 12.25, 16 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 160743408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).