1-(azetidin-1-yl)-2-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone

C25H31ClN4O2 — CID 71573174

IUPAC1-(azetidin-1-yl)-2-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
SMILESO=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1)N1CCC1
InChIInChI=1S/C25H31ClN4O2/c26-21-16-27-25(28-17-21)30-11-6-19(7-12-30)23-15-20(23)8-13-32-22-4-2-18(3-5-22)14-24(31)29-9-1-10-29/h2-5,16-17,19-20,23H,1,6-15H2/t20-,23-/m1/s1
InChIKeyJZWNOQPPTJNKSF-NFBKMPQASA-N
MW455.00 g/mol
LogP4.23
Rot. Bonds8

About 1-(azetidin-1-yl)-2-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone

1-(azetidin-1-yl)-2-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone (PubChem CID 71573174) has the molecular formula C25H31ClN4O2 and a molecular weight of 455.00 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
PubChem CID71573174
Molecular FormulaC25H31ClN4O2
Molecular Weight455.00 g/mol
Exact Mass454.21
IUPAC Name1-(azetidin-1-yl)-2-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
SMILESO=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1)N1CCC1
InChIInChI=1S/C25H31ClN4O2/c26-21-16-27-25(28-17-21)30-11-6-19(7-12-30)23-15-20(23)8-13-32-22-4-2-18(3-5-22)14-24(31)29-9-1-10-29/h2-5,16-17,19-20,23H,1,6-15H2/t20-,23-/m1/s1
InChIKeyJZWNOQPPTJNKSF-NFBKMPQASA-N
XLogP4.23
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.00
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(azetidin-1-yl)-2-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone (CID 71573174) is 1-(azetidin-1-yl)-2-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone is O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1)N1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)-2-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?
The InChIKey is JZWNOQPPTJNKSF-NFBKMPQASA-N. The full InChI is InChI=1S/C25H31ClN4O2/c26-21-16-27-25(28-17-21)30-11-6-19(7-12-30)23-15-20(23)8-13-32-22-4-2-18(3-5-22)14-24(31)29-9-1-10-29/h2-5,16-17,19-20,23H,1,6-15H2/t20-,23-/m1/s1.
What are the key properties of 1-(azetidin-1-yl)-2-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?
1-(azetidin-1-yl)-2-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone has a molecular weight of 455.00 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 71573174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).