2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol

C25H27ClN4O — CID 58199741

IUPAC2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol
SMILESOc1ccc(CCCc2nccc(-c3cccc(CN4CC5CC4CN5)c3)n2)cc1Cl
InChIInChI=1S/C25H27ClN4O/c26-22-12-17(7-8-24(22)31)3-2-6-25-27-10-9-23(29-25)19-5-1-4-18(11-19)15-30-16-20-13-21(30)14-28-20/h1,4-5,7-12,20-21,28,31H,2-3,6,13-16H2
InChIKeyJSTYFHHPQMOCLS-UHFFFAOYSA-N
MW434.97 g/mol
LogP4.22
Rot. Bonds7

About 2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol

2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199741) has the molecular formula C25H27ClN4O and a molecular weight of 434.97 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199741
Molecular FormulaC25H27ClN4O
Molecular Weight434.97 g/mol
Exact Mass434.19
IUPAC Name2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol
SMILESOc1ccc(CCCc2nccc(-c3cccc(CN4CC5CC4CN5)c3)n2)cc1Cl
InChIInChI=1S/C25H27ClN4O/c26-22-12-17(7-8-24(22)31)3-2-6-25-27-10-9-23(29-25)19-5-1-4-18(11-19)15-30-16-20-13-21(30)14-28-20/h1,4-5,7-12,20-21,28,31H,2-3,6,13-16H2
InChIKeyJSTYFHHPQMOCLS-UHFFFAOYSA-N
XLogP4.22
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol (CID 58199741) is 2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol is Oc1ccc(CCCc2nccc(-c3cccc(CN4CC5CC4CN5)c3)n2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is JSTYFHHPQMOCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O/c26-22-12-17(7-8-24(22)31)3-2-6-25-27-10-9-23(29-25)19-5-1-4-18(11-19)15-30-16-20-13-21(30)14-28-20/h1,4-5,7-12,20-21,28,31H,2-3,6,13-16H2.
What are the key properties of 2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol?
2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 434.97 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).