5-ethyl-2-[4-[(1R,2R)-2-[(2-fluoro-4-pyrimidin-4-ylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine

C26H30FN5O — CID 90115920

IUPAC5-ethyl-2-[4-[(1R,2R)-2-[(2-fluoro-4-pyrimidin-4-ylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-c4ccncn4)cc3F)CC2)nc1
InChIInChI=1S/C26H30FN5O/c1-2-18-13-29-26(30-14-18)32-9-6-19(7-10-32)23-11-22(23)16-33-15-21-4-3-20(12-24(21)27)25-5-8-28-17-31-25/h3-5,8,12-14,17,19,22-23H,2,6-7,9-11,15-16H2,1H3/t22-,23+/m0/s1
InChIKeyGMLOYHOVTHQOKX-XZOQPEGZSA-N
MW447.56 g/mol
LogP4.70
Rot. Bonds8

About 5-ethyl-2-[4-[(1R,2R)-2-[(2-fluoro-4-pyrimidin-4-ylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine

5-ethyl-2-[4-[(1R,2R)-2-[(2-fluoro-4-pyrimidin-4-ylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 90115920) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is 5-ethyl-2-[4-[(1R,2R)-2-[(2-fluoro-4-pyrimidin-4-ylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-ethyl-2-[4-[(1R,2R)-2-[(2-fluoro-4-pyrimidin-4-ylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
PubChem CID90115920
Molecular FormulaC26H30FN5O
Molecular Weight447.56 g/mol
Exact Mass447.24
IUPAC Name5-ethyl-2-[4-[(1R,2R)-2-[(2-fluoro-4-pyrimidin-4-ylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-c4ccncn4)cc3F)CC2)nc1
InChIInChI=1S/C26H30FN5O/c1-2-18-13-29-26(30-14-18)32-9-6-19(7-10-32)23-11-22(23)16-33-15-21-4-3-20(12-24(21)27)25-5-8-28-17-31-25/h3-5,8,12-14,17,19,22-23H,2,6-7,9-11,15-16H2,1H3/t22-,23+/m0/s1
InChIKeyGMLOYHOVTHQOKX-XZOQPEGZSA-N
XLogP4.70
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-ethyl-2-[4-[(1R,2R)-2-[(2-fluoro-4-pyrimidin-4-ylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine 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 5-ethyl-2-[4-[(1R,2R)-2-[(2-fluoro-4-pyrimidin-4-ylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-ethyl-2-[4-[(1R,2R)-2-[(2-fluoro-4-pyrimidin-4-ylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (CID 90115920) is 5-ethyl-2-[4-[(1R,2R)-2-[(2-fluoro-4-pyrimidin-4-ylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-ethyl-2-[4-[(1R,2R)-2-[(2-fluoro-4-pyrimidin-4-ylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-ethyl-2-[4-[(1R,2R)-2-[(2-fluoro-4-pyrimidin-4-ylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is CCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-c4ccncn4)cc3F)CC2)nc1.
What is the InChIKey of 5-ethyl-2-[4-[(1R,2R)-2-[(2-fluoro-4-pyrimidin-4-ylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The InChIKey is GMLOYHOVTHQOKX-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H30FN5O/c1-2-18-13-29-26(30-14-18)32-9-6-19(7-10-32)23-11-22(23)16-33-15-21-4-3-20(12-24(21)27)25-5-8-28-17-31-25/h3-5,8,12-14,17,19,22-23H,2,6-7,9-11,15-16H2,1H3/t22-,23+/m0/s1.
What are the key properties of 5-ethyl-2-[4-[(1R,2R)-2-[(2-fluoro-4-pyrimidin-4-ylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
5-ethyl-2-[4-[(1R,2R)-2-[(2-fluoro-4-pyrimidin-4-ylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 447.56 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-[(1R,2R)-2-[(2-fluoro-4-pyrimidin-4-ylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 90115920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).