4-(2-chloro-5-methylpyrimidin-4-yl)phenol;2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]propanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-(oxan-4-yl)pyrazol-4-amine

C68H82ClN17O9S — CID 167618442

IUPAC4-(2-chloro-5-methylpyrimidin-4-yl)phenol;2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]propanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-(oxan-4-yl)pyrazol-4-amine
SMILESCc1cnc(Cl)nc1-c1ccc(O)cc1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(O)cc1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(OCC(C)(C)C#N)cc1.Nc1cnn(C2CCOCC2)c1.[C-]#[N+]C(C)(C)COS(C)(=O)=O
InChIInChI=1S/C24H28N6O2.C19H21N5O2.C11H9ClN2O.C8H13N3O.C6H11NO3S/c1-17-12-26-23(28-19-13-27-30(14-19)20-8-10-31-11-9-20)29-22(17)18-4-6-21(7-5-18)32-16-24(2,3)15-25;1-13-10-20-19(23-18(13)14-2-4-17(25)5-3-14)22-15-11-21-24(12-15)16-6-8-26-9-7-16;1-7-6-13-11(12)14-10(7)8-2-4-9(15)5-3-8;9-7-5-10-11(6-7)8-1-3-12-4-2-8;1-6(2,7-3)5-10-11(4,8)9/h4-7,12-14,20H,8-11,16H2,1-3H3,(H,26,28,29);2-5,10-12,16,25H,6-9H2,1H3,(H,20,22,23);2-6,15H,1H3;5-6,8H,1-4,9H2;5H2,1-2,4H3
InChIKeyMBYLBOBJDDGPOX-UHFFFAOYSA-N
MW1349.03 g/mol
LogP12.41
Rot. Bonds16

About 4-(2-chloro-5-methylpyrimidin-4-yl)phenol;2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]propanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-(oxan-4-yl)pyrazol-4-amine

4-(2-chloro-5-methylpyrimidin-4-yl)phenol;2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]propanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-(oxan-4-yl)pyrazol-4-amine (PubChem CID 167618442) has the molecular formula C68H82ClN17O9S and a molecular weight of 1349.03 g/mol. Its IUPAC name is 4-(2-chloro-5-methylpyrimidin-4-yl)phenol;2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]propanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-(oxan-4-yl)pyrazol-4-amine.

Molecular Properties

Compound Name4-(2-chloro-5-methylpyrimidin-4-yl)phenol;2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]propanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-(oxan-4-yl)pyrazol-4-amine
PubChem CID167618442
Molecular FormulaC68H82ClN17O9S
Molecular Weight1349.03 g/mol
Exact Mass1347.59
IUPAC Name4-(2-chloro-5-methylpyrimidin-4-yl)phenol;2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]propanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-(oxan-4-yl)pyrazol-4-amine
SMILESCc1cnc(Cl)nc1-c1ccc(O)cc1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(O)cc1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(OCC(C)(C)C#N)cc1.Nc1cnn(C2CCOCC2)c1.[C-]#[N+]C(C)(C)COS(C)(=O)=O
InChIInChI=1S/C24H28N6O2.C19H21N5O2.C11H9ClN2O.C8H13N3O.C6H11NO3S/c1-17-12-26-23(28-19-13-27-30(14-19)20-8-10-31-11-9-20)29-22(17)18-4-6-21(7-5-18)32-16-24(2,3)15-25;1-13-10-20-19(23-18(13)14-2-4-17(25)5-3-14)22-15-11-21-24(12-15)16-6-8-26-9-7-16;1-7-6-13-11(12)14-10(7)8-2-4-9(15)5-3-8;9-7-5-10-11(6-7)8-1-3-12-4-2-8;1-6(2,7-3)5-10-11(4,8)9/h4-7,12-14,20H,8-11,16H2,1-3H3,(H,26,28,29);2-5,10-12,16,25H,6-9H2,1H3,(H,20,22,23);2-6,15H,1H3;5-6,8H,1-4,9H2;5H2,1-2,4H3
InChIKeyMBYLBOBJDDGPOX-UHFFFAOYSA-N
XLogP12.41
TPSA329.78 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.03
LogP ≤ 512.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methylpyrimidin-4-yl)phenol;2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]propanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-(oxan-4-yl)pyrazol-4-amine?
The IUPAC name of 4-(2-chloro-5-methylpyrimidin-4-yl)phenol;2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]propanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-(oxan-4-yl)pyrazol-4-amine (CID 167618442) is 4-(2-chloro-5-methylpyrimidin-4-yl)phenol;2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]propanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-(oxan-4-yl)pyrazol-4-amine.
What is the SMILES notation for 4-(2-chloro-5-methylpyrimidin-4-yl)phenol;2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]propanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-(oxan-4-yl)pyrazol-4-amine?
The canonical SMILES for 4-(2-chloro-5-methylpyrimidin-4-yl)phenol;2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]propanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-(oxan-4-yl)pyrazol-4-amine is Cc1cnc(Cl)nc1-c1ccc(O)cc1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(O)cc1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(OCC(C)(C)C#N)cc1.Nc1cnn(C2CCOCC2)c1.[C-]#[N+]C(C)(C)COS(C)(=O)=O.
What is the InChIKey of 4-(2-chloro-5-methylpyrimidin-4-yl)phenol;2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]propanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-(oxan-4-yl)pyrazol-4-amine?
The InChIKey is MBYLBOBJDDGPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2.C19H21N5O2.C11H9ClN2O.C8H13N3O.C6H11NO3S/c1-17-12-26-23(28-19-13-27-30(14-19)20-8-10-31-11-9-20)29-22(17)18-4-6-21(7-5-18)32-16-24(2,3)15-25;1-13-10-20-19(23-18(13)14-2-4-17(25)5-3-14)22-15-11-21-24(12-15)16-6-8-26-9-7-16;1-7-6-13-11(12)14-10(7)8-2-4-9(15)5-3-8;9-7-5-10-11(6-7)8-1-3-12-4-2-8;1-6(2,7-3)5-10-11(4,8)9/h4-7,12-14,20H,8-11,16H2,1-3H3,(H,26,28,29);2-5,10-12,16,25H,6-9H2,1H3,(H,20,22,23);2-6,15H,1H3;5-6,8H,1-4,9H2;5H2,1-2,4H3.
What are the key properties of 4-(2-chloro-5-methylpyrimidin-4-yl)phenol;2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]propanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-(oxan-4-yl)pyrazol-4-amine?
4-(2-chloro-5-methylpyrimidin-4-yl)phenol;2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]propanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-(oxan-4-yl)pyrazol-4-amine has a molecular weight of 1349.03 g/mol, XLogP of 12.41, 16 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methylpyrimidin-4-yl)phenol;2,2-dimethyl-3-[4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenoxy]propanenitrile;(2-isocyano-2-methylpropyl) methanesulfonate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol;1-(oxan-4-yl)pyrazol-4-amine is sourced from PubChem (CID 167618442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).