1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethylpropanoyl chloride

C46H65ClF4N12O6 — CID 159337837

IUPAC1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethylpropanoyl chloride
SMILESCC(C)(C)C(=O)Cl.CC(O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CN(C(=O)C(C)(C)C)C3)n2)n1.CC(O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CNC3)n2)n1
InChIInChI=1S/C23H32F2N6O3.C18H24F2N6O2.C5H9ClO/c1-14(32)17-7-10-31(29-17)21-27-18(26-15-5-8-23(24,25)9-6-15)11-19(28-21)34-16-12-30(13-16)20(33)22(2,3)4;1-11(27)14-4-7-26(25-14)17-23-15(8-16(24-17)28-13-9-21-10-13)22-12-2-5-18(19,20)6-3-12;1-5(2,3)4(6)7/h7,10-11,14-16,32H,5-6,8-9,12-13H2,1-4H3,(H,26,27,28);4,7-8,11-13,21,27H,2-3,5-6,9-10H2,1H3,(H,22,23,24);1-3H3
InChIKeyLFTOCWHKEYYKCS-UHFFFAOYSA-N
MW993.55 g/mol
LogP7.20
Rot. Bonds12

About 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethylpropanoyl chloride

1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethylpropanoyl chloride (PubChem CID 159337837) has the molecular formula C46H65ClF4N12O6 and a molecular weight of 993.55 g/mol. Its IUPAC name is 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethylpropanoyl chloride.

Molecular Properties

Compound Name1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethylpropanoyl chloride
PubChem CID159337837
Molecular FormulaC46H65ClF4N12O6
Molecular Weight993.55 g/mol
Exact Mass992.48
IUPAC Name1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethylpropanoyl chloride
SMILESCC(C)(C)C(=O)Cl.CC(O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CN(C(=O)C(C)(C)C)C3)n2)n1.CC(O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CNC3)n2)n1
InChIInChI=1S/C23H32F2N6O3.C18H24F2N6O2.C5H9ClO/c1-14(32)17-7-10-31(29-17)21-27-18(26-15-5-8-23(24,25)9-6-15)11-19(28-21)34-16-12-30(13-16)20(33)22(2,3)4;1-11(27)14-4-7-26(25-14)17-23-15(8-16(24-17)28-13-9-21-10-13)22-12-2-5-18(19,20)6-3-12;1-5(2,3)4(6)7/h7,10-11,14-16,32H,5-6,8-9,12-13H2,1-4H3,(H,26,27,28);4,7-8,11-13,21,27H,2-3,5-6,9-10H2,1H3,(H,22,23,24);1-3H3
InChIKeyLFTOCWHKEYYKCS-UHFFFAOYSA-N
XLogP7.20
TPSA219.59 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.55
LogP ≤ 57.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethylpropanoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethylpropanoyl chloride?
The IUPAC name of 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethylpropanoyl chloride (CID 159337837) is 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethylpropanoyl chloride.
What is the SMILES notation for 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethylpropanoyl chloride?
The canonical SMILES for 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethylpropanoyl chloride is CC(C)(C)C(=O)Cl.CC(O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CN(C(=O)C(C)(C)C)C3)n2)n1.CC(O)c1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(OC3CNC3)n2)n1.
What is the InChIKey of 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethylpropanoyl chloride?
The InChIKey is LFTOCWHKEYYKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N6O3.C18H24F2N6O2.C5H9ClO/c1-14(32)17-7-10-31(29-17)21-27-18(26-15-5-8-23(24,25)9-6-15)11-19(28-21)34-16-12-30(13-16)20(33)22(2,3)4;1-11(27)14-4-7-26(25-14)17-23-15(8-16(24-17)28-13-9-21-10-13)22-12-2-5-18(19,20)6-3-12;1-5(2,3)4(6)7/h7,10-11,14-16,32H,5-6,8-9,12-13H2,1-4H3,(H,26,27,28);4,7-8,11-13,21,27H,2-3,5-6,9-10H2,1H3,(H,22,23,24);1-3H3.
What are the key properties of 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethylpropanoyl chloride?
1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethylpropanoyl chloride has a molecular weight of 993.55 g/mol, XLogP of 7.20, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(azetidin-3-yloxy)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-2-yl]pyrazol-3-yl]ethanol;1-[3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one;2,2-dimethylpropanoyl chloride is sourced from PubChem (CID 159337837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).