2-[5-[4-[1-[6-(2,6-difluorophenyl)-4-(2,2-dimethylpentan-3-yl)pyridazin-3-yl]ethyl]pyrimidin-2-yl]pyrimidin-2-yl]propan-2-ol

C30H34F2N6O — CID 135297964

IUPAC2-[5-[4-[1-[6-(2,6-difluorophenyl)-4-(2,2-dimethylpentan-3-yl)pyridazin-3-yl]ethyl]pyrimidin-2-yl]pyrimidin-2-yl]propan-2-ol
SMILESCCC(c1cc(-c2c(F)cccc2F)nnc1C(C)c1ccnc(-c2cnc(C(C)(C)O)nc2)n1)C(C)(C)C
InChIInChI=1S/C30H34F2N6O/c1-8-20(29(3,4)5)19-14-24(25-21(31)10-9-11-22(25)32)37-38-26(19)17(2)23-12-13-33-27(36-23)18-15-34-28(35-16-18)30(6,7)39/h9-17,20,39H,8H2,1-7H3
InChIKeyITUUZOLYXUIHMY-UHFFFAOYSA-N
MW532.64 g/mol
LogP6.59
Rot. Bonds7

About 2-[5-[4-[1-[6-(2,6-difluorophenyl)-4-(2,2-dimethylpentan-3-yl)pyridazin-3-yl]ethyl]pyrimidin-2-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[4-[1-[6-(2,6-difluorophenyl)-4-(2,2-dimethylpentan-3-yl)pyridazin-3-yl]ethyl]pyrimidin-2-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 135297964) has the molecular formula C30H34F2N6O and a molecular weight of 532.64 g/mol. Its IUPAC name is 2-[5-[4-[1-[6-(2,6-difluorophenyl)-4-(2,2-dimethylpentan-3-yl)pyridazin-3-yl]ethyl]pyrimidin-2-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[4-[1-[6-(2,6-difluorophenyl)-4-(2,2-dimethylpentan-3-yl)pyridazin-3-yl]ethyl]pyrimidin-2-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID135297964
Molecular FormulaC30H34F2N6O
Molecular Weight532.64 g/mol
Exact Mass532.28
IUPAC Name2-[5-[4-[1-[6-(2,6-difluorophenyl)-4-(2,2-dimethylpentan-3-yl)pyridazin-3-yl]ethyl]pyrimidin-2-yl]pyrimidin-2-yl]propan-2-ol
SMILESCCC(c1cc(-c2c(F)cccc2F)nnc1C(C)c1ccnc(-c2cnc(C(C)(C)O)nc2)n1)C(C)(C)C
InChIInChI=1S/C30H34F2N6O/c1-8-20(29(3,4)5)19-14-24(25-21(31)10-9-11-22(25)32)37-38-26(19)17(2)23-12-13-33-27(36-23)18-15-34-28(35-16-18)30(6,7)39/h9-17,20,39H,8H2,1-7H3
InChIKeyITUUZOLYXUIHMY-UHFFFAOYSA-N
XLogP6.59
TPSA97.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[4-[1-[6-(2,6-difluorophenyl)-4-(2,2-dimethylpentan-3-yl)pyridazin-3-yl]ethyl]pyrimidin-2-yl]pyrimidin-2-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[1-[6-(2,6-difluorophenyl)-4-(2,2-dimethylpentan-3-yl)pyridazin-3-yl]ethyl]pyrimidin-2-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[4-[1-[6-(2,6-difluorophenyl)-4-(2,2-dimethylpentan-3-yl)pyridazin-3-yl]ethyl]pyrimidin-2-yl]pyrimidin-2-yl]propan-2-ol (CID 135297964) is 2-[5-[4-[1-[6-(2,6-difluorophenyl)-4-(2,2-dimethylpentan-3-yl)pyridazin-3-yl]ethyl]pyrimidin-2-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[4-[1-[6-(2,6-difluorophenyl)-4-(2,2-dimethylpentan-3-yl)pyridazin-3-yl]ethyl]pyrimidin-2-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[4-[1-[6-(2,6-difluorophenyl)-4-(2,2-dimethylpentan-3-yl)pyridazin-3-yl]ethyl]pyrimidin-2-yl]pyrimidin-2-yl]propan-2-ol is CCC(c1cc(-c2c(F)cccc2F)nnc1C(C)c1ccnc(-c2cnc(C(C)(C)O)nc2)n1)C(C)(C)C.
What is the InChIKey of 2-[5-[4-[1-[6-(2,6-difluorophenyl)-4-(2,2-dimethylpentan-3-yl)pyridazin-3-yl]ethyl]pyrimidin-2-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is ITUUZOLYXUIHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6O/c1-8-20(29(3,4)5)19-14-24(25-21(31)10-9-11-22(25)32)37-38-26(19)17(2)23-12-13-33-27(36-23)18-15-34-28(35-16-18)30(6,7)39/h9-17,20,39H,8H2,1-7H3.
What are the key properties of 2-[5-[4-[1-[6-(2,6-difluorophenyl)-4-(2,2-dimethylpentan-3-yl)pyridazin-3-yl]ethyl]pyrimidin-2-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[4-[1-[6-(2,6-difluorophenyl)-4-(2,2-dimethylpentan-3-yl)pyridazin-3-yl]ethyl]pyrimidin-2-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 532.64 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[1-[6-(2,6-difluorophenyl)-4-(2,2-dimethylpentan-3-yl)pyridazin-3-yl]ethyl]pyrimidin-2-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 135297964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).