4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile;1-(oxan-4-yl)pyrazol-4-amine

C68H75ClF3N17O9S — CID 167560508

IUPAC4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile;1-(oxan-4-yl)pyrazol-4-amine
SMILESCS(=O)(=O)OCC1(C#N)CC1.Cc1cnc(Cl)nc1-c1ccc(O)c(F)c1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(O)c(F)c1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(OCC2(C#N)CC2)c(F)c1.Nc1cnn(C2CCOCC2)c1
InChIInChI=1S/C24H25FN6O2.C19H20FN5O2.C11H8ClFN2O.C8H13N3O.C6H9NO3S/c1-16-11-27-23(29-18-12-28-31(13-18)19-4-8-32-9-5-19)30-22(16)17-2-3-21(20(25)10-17)33-15-24(14-26)6-7-24;1-12-9-21-19(24-18(12)13-2-3-17(26)16(20)8-13)23-14-10-22-25(11-14)15-4-6-27-7-5-15;1-6-5-14-11(12)15-10(6)7-2-3-9(16)8(13)4-7;9-7-5-10-11(6-7)8-1-3-12-4-2-8;1-11(8,9)10-5-6(4-7)2-3-6/h2-3,10-13,19H,4-9,15H2,1H3,(H,27,29,30);2-3,8-11,15,26H,4-7H2,1H3,(H,21,23,24);2-5,16H,1H3;5-6,8H,1-4,9H2;2-3,5H2,1H3
InChIKeyDPCPBKJMIFBVKP-UHFFFAOYSA-N
MW1398.97 g/mol
LogP12.19
Rot. Bonds16

About 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile;1-(oxan-4-yl)pyrazol-4-amine

4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile;1-(oxan-4-yl)pyrazol-4-amine (PubChem CID 167560508) has the molecular formula C68H75ClF3N17O9S and a molecular weight of 1398.97 g/mol. Its IUPAC name is 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile;1-(oxan-4-yl)pyrazol-4-amine.

Molecular Properties

Compound Name4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile;1-(oxan-4-yl)pyrazol-4-amine
PubChem CID167560508
Molecular FormulaC68H75ClF3N17O9S
Molecular Weight1398.97 g/mol
Exact Mass1397.53
IUPAC Name4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile;1-(oxan-4-yl)pyrazol-4-amine
SMILESCS(=O)(=O)OCC1(C#N)CC1.Cc1cnc(Cl)nc1-c1ccc(O)c(F)c1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(O)c(F)c1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(OCC2(C#N)CC2)c(F)c1.Nc1cnn(C2CCOCC2)c1
InChIInChI=1S/C24H25FN6O2.C19H20FN5O2.C11H8ClFN2O.C8H13N3O.C6H9NO3S/c1-16-11-27-23(29-18-12-28-31(13-18)19-4-8-32-9-5-19)30-22(16)17-2-3-21(20(25)10-17)33-15-24(14-26)6-7-24;1-12-9-21-19(24-18(12)13-2-3-17(26)16(20)8-13)23-14-10-22-25(11-14)15-4-6-27-7-5-15;1-6-5-14-11(12)15-10(6)7-2-3-9(16)8(13)4-7;9-7-5-10-11(6-7)8-1-3-12-4-2-8;1-11(8,9)10-5-6(4-7)2-3-6/h2-3,10-13,19H,4-9,15H2,1H3,(H,27,29,30);2-3,8-11,15,26H,4-7H2,1H3,(H,21,23,24);2-5,16H,1H3;5-6,8H,1-4,9H2;2-3,5H2,1H3
InChIKeyDPCPBKJMIFBVKP-UHFFFAOYSA-N
XLogP12.19
TPSA349.21 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001398.97
LogP ≤ 512.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile;1-(oxan-4-yl)pyrazol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile;1-(oxan-4-yl)pyrazol-4-amine?
The IUPAC name of 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile;1-(oxan-4-yl)pyrazol-4-amine (CID 167560508) is 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile;1-(oxan-4-yl)pyrazol-4-amine.
What is the SMILES notation for 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile;1-(oxan-4-yl)pyrazol-4-amine?
The canonical SMILES for 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile;1-(oxan-4-yl)pyrazol-4-amine is CS(=O)(=O)OCC1(C#N)CC1.Cc1cnc(Cl)nc1-c1ccc(O)c(F)c1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(O)c(F)c1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(OCC2(C#N)CC2)c(F)c1.Nc1cnn(C2CCOCC2)c1.
What is the InChIKey of 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile;1-(oxan-4-yl)pyrazol-4-amine?
The InChIKey is DPCPBKJMIFBVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2.C19H20FN5O2.C11H8ClFN2O.C8H13N3O.C6H9NO3S/c1-16-11-27-23(29-18-12-28-31(13-18)19-4-8-32-9-5-19)30-22(16)17-2-3-21(20(25)10-17)33-15-24(14-26)6-7-24;1-12-9-21-19(24-18(12)13-2-3-17(26)16(20)8-13)23-14-10-22-25(11-14)15-4-6-27-7-5-15;1-6-5-14-11(12)15-10(6)7-2-3-9(16)8(13)4-7;9-7-5-10-11(6-7)8-1-3-12-4-2-8;1-11(8,9)10-5-6(4-7)2-3-6/h2-3,10-13,19H,4-9,15H2,1H3,(H,27,29,30);2-3,8-11,15,26H,4-7H2,1H3,(H,21,23,24);2-5,16H,1H3;5-6,8H,1-4,9H2;2-3,5H2,1H3.
What are the key properties of 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile;1-(oxan-4-yl)pyrazol-4-amine?
4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile;1-(oxan-4-yl)pyrazol-4-amine has a molecular weight of 1398.97 g/mol, XLogP of 12.19, 16 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methylpyrimidin-4-yl)-2-fluorophenol;(1-cyanocyclopropyl)methyl methanesulfonate;2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-[[2-fluoro-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]methyl]cyclopropane-1-carbonitrile;1-(oxan-4-yl)pyrazol-4-amine is sourced from PubChem (CID 167560508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).