(4R)-4-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one

C22H26ClN3O2 — CID 157426892

IUPAC(4R)-4-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(C2CN(c3ncnc(OCC4CC4)c3Cl)C2)cc1
InChIInChI=1S/C22H26ClN3O2/c1-14(9-15(2)27)17-5-7-18(8-6-17)19-10-26(11-19)21-20(23)22(25-13-24-21)28-12-16-3-4-16/h5-8,13-14,16,19H,3-4,9-12H2,1-2H3/t14-/m1/s1
InChIKeyBQBIEBKARCIUQO-CQSZACIVSA-N
MW399.92 g/mol
LogP4.61
Rot. Bonds8

About (4R)-4-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one

(4R)-4-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one (PubChem CID 157426892) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is (4R)-4-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one
PubChem CID157426892
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name(4R)-4-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(C2CN(c3ncnc(OCC4CC4)c3Cl)C2)cc1
InChIInChI=1S/C22H26ClN3O2/c1-14(9-15(2)27)17-5-7-18(8-6-17)19-10-26(11-19)21-20(23)22(25-13-24-21)28-12-16-3-4-16/h5-8,13-14,16,19H,3-4,9-12H2,1-2H3/t14-/m1/s1
InChIKeyBQBIEBKARCIUQO-CQSZACIVSA-N
XLogP4.61
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one?
The IUPAC name of (4R)-4-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one (CID 157426892) is (4R)-4-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one?
The canonical SMILES for (4R)-4-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one is CC(=O)C[C@@H](C)c1ccc(C2CN(c3ncnc(OCC4CC4)c3Cl)C2)cc1.
What is the InChIKey of (4R)-4-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one?
The InChIKey is BQBIEBKARCIUQO-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-14(9-15(2)27)17-5-7-18(8-6-17)19-10-26(11-19)21-20(23)22(25-13-24-21)28-12-16-3-4-16/h5-8,13-14,16,19H,3-4,9-12H2,1-2H3/t14-/m1/s1.
What are the key properties of (4R)-4-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one?
(4R)-4-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one has a molecular weight of 399.92 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 157426892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).