[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate

C77H99F9N20O15S — CID 162045402

IUPAC[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1C.CCOC(=O)c1nn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3COC3)n2)cc1C.CS(=O)(=O)c1nc(NC2CCC(F)(F)CC2)cc(OC2COC2)n1.Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3COC3)n2)nc1CF.Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3COC3)n2)nc1CO
InChIInChI=1S/C20H25F2N5O4.C18H22F3N5O2.C18H23F2N5O3.C14H19F2N3O4S.C7H10N2O2/c1-3-30-18(28)17-12(2)9-27(26-17)19-24-15(8-16(25-19)31-14-10-29-11-14)23-13-4-6-20(21,22)7-5-13;1-11-8-26(25-14(11)7-19)17-23-15(6-16(24-17)28-13-9-27-10-13)22-12-2-4-18(20,21)5-3-12;1-11-7-25(24-14(11)8-26)17-22-15(6-16(23-17)28-13-9-27-10-13)21-12-2-4-18(19,20)5-3-12;1-24(20,21)13-18-11(6-12(19-13)23-10-7-22-8-10)17-9-2-4-14(15,16)5-3-9;1-3-11-7(10)6-5(2)4-8-9-6/h8-9,13-14H,3-7,10-11H2,1-2H3,(H,23,24,25);6,8,12-13H,2-5,7,9-10H2,1H3,(H,22,23,24);6-7,12-13,26H,2-5,8-10H2,1H3,(H,21,22,23);6,9-10H,2-5,7-8H2,1H3,(H,17,18,19);4H,3H2,1-2H3,(H,8,9)
InChIKeyYXUWHWLSDTURPJ-UHFFFAOYSA-N
MW1747.81 g/mol
LogP10.90
Rot. Bonds26

About [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate

[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate (PubChem CID 162045402) has the molecular formula C77H99F9N20O15S and a molecular weight of 1747.81 g/mol. Its IUPAC name is [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate
PubChem CID162045402
Molecular FormulaC77H99F9N20O15S
Molecular Weight1747.81 g/mol
Exact Mass1746.72
IUPAC Name[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1C.CCOC(=O)c1nn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3COC3)n2)cc1C.CS(=O)(=O)c1nc(NC2CCC(F)(F)CC2)cc(OC2COC2)n1.Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3COC3)n2)nc1CF.Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3COC3)n2)nc1CO
InChIInChI=1S/C20H25F2N5O4.C18H22F3N5O2.C18H23F2N5O3.C14H19F2N3O4S.C7H10N2O2/c1-3-30-18(28)17-12(2)9-27(26-17)19-24-15(8-16(25-19)31-14-10-29-11-14)23-13-4-6-20(21,22)7-5-13;1-11-8-26(25-14(11)7-19)17-23-15(6-16(24-17)28-13-9-27-10-13)22-12-2-4-18(20,21)5-3-12;1-11-7-25(24-14(11)8-26)17-22-15(6-16(23-17)28-13-9-27-10-13)21-12-2-4-18(19,20)5-3-12;1-24(20,21)13-18-11(6-12(19-13)23-10-7-22-8-10)17-9-2-4-14(15,16)5-3-9;1-3-11-7(10)6-5(2)4-8-9-6/h8-9,13-14H,3-7,10-11H2,1-2H3,(H,23,24,25);6,8,12-13H,2-5,7,9-10H2,1H3,(H,22,23,24);6-7,12-13,26H,2-5,8-10H2,1H3,(H,21,22,23);6,9-10H,2-5,7-8H2,1H3,(H,17,18,19);4H,3H2,1-2H3,(H,8,9)
InChIKeyYXUWHWLSDTURPJ-UHFFFAOYSA-N
XLogP10.90
TPSA414.19 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds26
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001747.81
LogP ≤ 510.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Analyze [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate?
The IUPAC name of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate (CID 162045402) is [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1C.CCOC(=O)c1nn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3COC3)n2)cc1C.CS(=O)(=O)c1nc(NC2CCC(F)(F)CC2)cc(OC2COC2)n1.Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3COC3)n2)nc1CF.Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3COC3)n2)nc1CO.
What is the InChIKey of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate?
The InChIKey is YXUWHWLSDTURPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O4.C18H22F3N5O2.C18H23F2N5O3.C14H19F2N3O4S.C7H10N2O2/c1-3-30-18(28)17-12(2)9-27(26-17)19-24-15(8-16(25-19)31-14-10-29-11-14)23-13-4-6-20(21,22)7-5-13;1-11-8-26(25-14(11)7-19)17-23-15(6-16(24-17)28-13-9-27-10-13)22-12-2-4-18(20,21)5-3-12;1-11-7-25(24-14(11)8-26)17-22-15(6-16(23-17)28-13-9-27-10-13)21-12-2-4-18(19,20)5-3-12;1-24(20,21)13-18-11(6-12(19-13)23-10-7-22-8-10)17-9-2-4-14(15,16)5-3-9;1-3-11-7(10)6-5(2)4-8-9-6/h8-9,13-14H,3-7,10-11H2,1-2H3,(H,23,24,25);6,8,12-13H,2-5,7,9-10H2,1H3,(H,22,23,24);6-7,12-13,26H,2-5,8-10H2,1H3,(H,21,22,23);6,9-10H,2-5,7-8H2,1H3,(H,17,18,19);4H,3H2,1-2H3,(H,8,9).
What are the key properties of [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate?
[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate has a molecular weight of 1747.81 g/mol, XLogP of 10.90, 26 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]-6-(oxetan-3-yloxy)pyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-(oxetan-3-yloxy)pyrimidin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(oxetan-3-yloxy)pyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;ethyl 4-methyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 162045402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).