[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(1-methylazetidin-3-yl)oxy-2-methylsulfonylpyrimidin-4-amine;ethyl 2-amino-4-imino-3-methylbut-2-enoate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;hydrochloride

C80H113ClF8N24O12S — CID 158882048

IUPAC[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(1-methylazetidin-3-yl)oxy-2-methylsulfonylpyrimidin-4-amine;ethyl 2-amino-4-imino-3-methylbut-2-enoate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1nn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CN(C)C3)n2)cc1C.CN1CC(Oc2cc(NC3CCC(F)(F)CC3)nc(S(C)(=O)=O)n2)C1.Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CN(C)C3)n2)nc1CO.Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CNC3)n2)nc1CO.Cl.[H]/N=C/C(C)=C(N)C(=O)OCC
InChIInChI=1S/C21H28F2N6O3.C19H26F2N6O2.C18H24F2N6O2.C15H22F2N4O3S.C7H12N2O2.ClH/c1-4-31-19(30)18-13(2)10-29(27-18)20-25-16(24-14-5-7-21(22,23)8-6-14)9-17(26-20)32-15-11-28(3)12-15;1-12-8-27(25-15(12)11-28)18-23-16(22-13-3-5-19(20,21)6-4-13)7-17(24-18)29-14-9-26(2)10-14;1-11-9-26(25-14(11)10-27)17-23-15(6-16(24-17)28-13-7-21-8-13)22-12-2-4-18(19,20)5-3-12;1-21-8-11(9-21)24-13-7-12(19-14(20-13)25(2,22)23)18-10-3-5-15(16,17)6-4-10;1-3-11-7(10)6(9)5(2)4-8;/h9-10,14-15H,4-8,11-12H2,1-3H3,(H,24,25,26);7-8,13-14,28H,3-6,9-11H2,1-2H3,(H,22,23,24);6,9,12-13,21,27H,2-5,7-8,10H2,1H3,(H,22,23,24);7,10-11H,3-6,8-9H2,1-2H3,(H,18,19,20);4,8H,3,9H2,1-2H3;1H/b;;;;6-5?,8-4+;
InChIKeyPYTPUGRJAGVMCM-RHUUXHFJSA-N
MW1822.44 g/mol
LogP9.20
Rot. Bonds27

About [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(1-methylazetidin-3-yl)oxy-2-methylsulfonylpyrimidin-4-amine;ethyl 2-amino-4-imino-3-methylbut-2-enoate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;hydrochloride

[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(1-methylazetidin-3-yl)oxy-2-methylsulfonylpyrimidin-4-amine;ethyl 2-amino-4-imino-3-methylbut-2-enoate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;hydrochloride (PubChem CID 158882048) has the molecular formula C80H113ClF8N24O12S and a molecular weight of 1822.44 g/mol. Its IUPAC name is [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(1-methylazetidin-3-yl)oxy-2-methylsulfonylpyrimidin-4-amine;ethyl 2-amino-4-imino-3-methylbut-2-enoate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(1-methylazetidin-3-yl)oxy-2-methylsulfonylpyrimidin-4-amine;ethyl 2-amino-4-imino-3-methylbut-2-enoate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;hydrochloride
PubChem CID158882048
Molecular FormulaC80H113ClF8N24O12S
Molecular Weight1822.44 g/mol
Exact Mass1820.83
IUPAC Name[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(1-methylazetidin-3-yl)oxy-2-methylsulfonylpyrimidin-4-amine;ethyl 2-amino-4-imino-3-methylbut-2-enoate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1nn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CN(C)C3)n2)cc1C.CN1CC(Oc2cc(NC3CCC(F)(F)CC3)nc(S(C)(=O)=O)n2)C1.Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CN(C)C3)n2)nc1CO.Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CNC3)n2)nc1CO.Cl.[H]/N=C/C(C)=C(N)C(=O)OCC
InChIInChI=1S/C21H28F2N6O3.C19H26F2N6O2.C18H24F2N6O2.C15H22F2N4O3S.C7H12N2O2.ClH/c1-4-31-19(30)18-13(2)10-29(27-18)20-25-16(24-14-5-7-21(22,23)8-6-14)9-17(26-20)32-15-11-28(3)12-15;1-12-8-27(25-15(12)11-28)18-23-16(22-13-3-5-19(20,21)6-4-13)7-17(24-18)29-14-9-26(2)10-14;1-11-9-26(25-14(11)10-27)17-23-15(6-16(24-17)28-13-7-21-8-13)22-12-2-4-18(19,20)5-3-12;1-21-8-11(9-21)24-13-7-12(19-14(20-13)25(2,22)23)18-10-3-5-15(16,17)6-4-10;1-3-11-7(10)6(9)5(2)4-8;/h9-10,14-15H,4-8,11-12H2,1-3H3,(H,24,25,26);7-8,13-14,28H,3-6,9-11H2,1-2H3,(H,22,23,24);6,9,12-13,21,27H,2-5,7-8,10H2,1H3,(H,22,23,24);7,10-11H,3-6,8-9H2,1-2H3,(H,18,19,20);4,8H,3,9H2,1-2H3;1H/b;;;;6-5?,8-4+;
InChIKeyPYTPUGRJAGVMCM-RHUUXHFJSA-N
XLogP9.20
TPSA440.44 Ų
H-Bond Donors9
H-Bond Acceptors36
Rotatable Bonds27
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001822.44
LogP ≤ 59.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(1-methylazetidin-3-yl)oxy-2-methylsulfonylpyrimidin-4-amine;ethyl 2-amino-4-imino-3-methylbut-2-enoate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(1-methylazetidin-3-yl)oxy-2-methylsulfonylpyrimidin-4-amine;ethyl 2-amino-4-imino-3-methylbut-2-enoate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;hydrochloride?
The IUPAC name of [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(1-methylazetidin-3-yl)oxy-2-methylsulfonylpyrimidin-4-amine;ethyl 2-amino-4-imino-3-methylbut-2-enoate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;hydrochloride (CID 158882048) is [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(1-methylazetidin-3-yl)oxy-2-methylsulfonylpyrimidin-4-amine;ethyl 2-amino-4-imino-3-methylbut-2-enoate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;hydrochloride.
What is the SMILES notation for [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(1-methylazetidin-3-yl)oxy-2-methylsulfonylpyrimidin-4-amine;ethyl 2-amino-4-imino-3-methylbut-2-enoate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;hydrochloride?
The canonical SMILES for [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(1-methylazetidin-3-yl)oxy-2-methylsulfonylpyrimidin-4-amine;ethyl 2-amino-4-imino-3-methylbut-2-enoate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;hydrochloride is CCOC(=O)c1nn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CN(C)C3)n2)cc1C.CN1CC(Oc2cc(NC3CCC(F)(F)CC3)nc(S(C)(=O)=O)n2)C1.Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CN(C)C3)n2)nc1CO.Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CNC3)n2)nc1CO.Cl.[H]/N=C/C(C)=C(N)C(=O)OCC.
What is the InChIKey of [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(1-methylazetidin-3-yl)oxy-2-methylsulfonylpyrimidin-4-amine;ethyl 2-amino-4-imino-3-methylbut-2-enoate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;hydrochloride?
The InChIKey is PYTPUGRJAGVMCM-RHUUXHFJSA-N. The full InChI is InChI=1S/C21H28F2N6O3.C19H26F2N6O2.C18H24F2N6O2.C15H22F2N4O3S.C7H12N2O2.ClH/c1-4-31-19(30)18-13(2)10-29(27-18)20-25-16(24-14-5-7-21(22,23)8-6-14)9-17(26-20)32-15-11-28(3)12-15;1-12-8-27(25-15(12)11-28)18-23-16(22-13-3-5-19(20,21)6-4-13)7-17(24-18)29-14-9-26(2)10-14;1-11-9-26(25-14(11)10-27)17-23-15(6-16(24-17)28-13-7-21-8-13)22-12-2-4-18(19,20)5-3-12;1-21-8-11(9-21)24-13-7-12(19-14(20-13)25(2,22)23)18-10-3-5-15(16,17)6-4-10;1-3-11-7(10)6(9)5(2)4-8;/h9-10,14-15H,4-8,11-12H2,1-3H3,(H,24,25,26);7-8,13-14,28H,3-6,9-11H2,1-2H3,(H,22,23,24);6,9,12-13,21,27H,2-5,7-8,10H2,1H3,(H,22,23,24);7,10-11H,3-6,8-9H2,1-2H3,(H,18,19,20);4,8H,3,9H2,1-2H3;1H/b;;;;6-5?,8-4+;.
What are the key properties of [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(1-methylazetidin-3-yl)oxy-2-methylsulfonylpyrimidin-4-amine;ethyl 2-amino-4-imino-3-methylbut-2-enoate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;hydrochloride?
[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(1-methylazetidin-3-yl)oxy-2-methylsulfonylpyrimidin-4-amine;ethyl 2-amino-4-imino-3-methylbut-2-enoate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;hydrochloride has a molecular weight of 1822.44 g/mol, XLogP of 9.20, 27 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;[1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-(1-methylazetidin-3-yl)oxy-2-methylsulfonylpyrimidin-4-amine;ethyl 2-amino-4-imino-3-methylbut-2-enoate;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-6-(1-methylazetidin-3-yl)oxypyrimidin-2-yl]-4-methylpyrazole-3-carboxylate;hydrochloride is sourced from PubChem (CID 158882048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).