(2S,3R)-1-[4-[4-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol

C22H26F2N4O2 — CID 165397213

IUPAC(2S,3R)-1-[4-[4-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2ccc(C3(N)CCOCC3)cc2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C22H26F2N4O2/c1-13-17(29)12-28(13)20-26-18(16-6-7-22(23,24)19(16)27-20)14-2-4-15(5-3-14)21(25)8-10-30-11-9-21/h2-5,13,17,29H,6-12,25H2,1H3/t13-,17+/m0/s1
InChIKeyIYDRCXDSTVDSGG-SUMWQHHRSA-N
MW416.47 g/mol
LogP2.72
Rot. Bonds3

About (2S,3R)-1-[4-[4-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol

(2S,3R)-1-[4-[4-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol (PubChem CID 165397213) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is (2S,3R)-1-[4-[4-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol.

Molecular Properties

Compound Name(2S,3R)-1-[4-[4-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
PubChem CID165397213
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name(2S,3R)-1-[4-[4-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2ccc(C3(N)CCOCC3)cc2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C22H26F2N4O2/c1-13-17(29)12-28(13)20-26-18(16-6-7-22(23,24)19(16)27-20)14-2-4-15(5-3-14)21(25)8-10-30-11-9-21/h2-5,13,17,29H,6-12,25H2,1H3/t13-,17+/m0/s1
InChIKeyIYDRCXDSTVDSGG-SUMWQHHRSA-N
XLogP2.72
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-1-[4-[4-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol 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 (2S,3R)-1-[4-[4-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol?
The IUPAC name of (2S,3R)-1-[4-[4-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol (CID 165397213) is (2S,3R)-1-[4-[4-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol.
What is the SMILES notation for (2S,3R)-1-[4-[4-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol?
The canonical SMILES for (2S,3R)-1-[4-[4-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol is C[C@H]1[C@H](O)CN1c1nc(-c2ccc(C3(N)CCOCC3)cc2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of (2S,3R)-1-[4-[4-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol?
The InChIKey is IYDRCXDSTVDSGG-SUMWQHHRSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-13-17(29)12-28(13)20-26-18(16-6-7-22(23,24)19(16)27-20)14-2-4-15(5-3-14)21(25)8-10-30-11-9-21/h2-5,13,17,29H,6-12,25H2,1H3/t13-,17+/m0/s1.
What are the key properties of (2S,3R)-1-[4-[4-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol?
(2S,3R)-1-[4-[4-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol has a molecular weight of 416.47 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[4-[4-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol is sourced from PubChem (CID 165397213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).