3-[4-[2-(2-cyclobutylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine

C23H26F2N4O — CID 165396266

IUPAC3-[4-[2-(2-cyclobutylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine
SMILESNC1(c2ccc(-c3nc(N4CCC4C4CCC4)nc4c3CCC4(F)F)cc2)COC1
InChIInChI=1S/C23H26F2N4O/c24-23(25)10-8-17-19(15-4-6-16(7-5-15)22(26)12-30-13-22)27-21(28-20(17)23)29-11-9-18(29)14-2-1-3-14/h4-7,14,18H,1-3,8-13,26H2
InChIKeyQVJNOSMPFIGTAY-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.74
Rot. Bonds4

About 3-[4-[2-(2-cyclobutylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine

3-[4-[2-(2-cyclobutylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine (PubChem CID 165396266) has the molecular formula C23H26F2N4O and a molecular weight of 412.48 g/mol. Its IUPAC name is 3-[4-[2-(2-cyclobutylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine.

Molecular Properties

Compound Name3-[4-[2-(2-cyclobutylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine
PubChem CID165396266
Molecular FormulaC23H26F2N4O
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC Name3-[4-[2-(2-cyclobutylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine
SMILESNC1(c2ccc(-c3nc(N4CCC4C4CCC4)nc4c3CCC4(F)F)cc2)COC1
InChIInChI=1S/C23H26F2N4O/c24-23(25)10-8-17-19(15-4-6-16(7-5-15)22(26)12-30-13-22)27-21(28-20(17)23)29-11-9-18(29)14-2-1-3-14/h4-7,14,18H,1-3,8-13,26H2
InChIKeyQVJNOSMPFIGTAY-UHFFFAOYSA-N
XLogP3.74
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[7,7-difluoro-2-[(2S)-2-methylpyrrolidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine
CID 165396646
1-[4-[4-(3-aminooxetan-3-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]azetidin-3-ol
CID 165395845
(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
3-[4-[2-[(2R)-2-(difluoromethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine
CID 165396920
3-[4-[7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylphenyl]oxetan-3-amine
CID 165396132
(2S,3R)-1-[4-[4-(3-amino-1,1-dioxothietan-3-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165395993
4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide
CID 165396617
(1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2,2-difluoroethanamine
CID 165396065
3-[5-[2-(azetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]thiophen-2-yl]oxetan-3-amine;fluoroform
CID 165396690
(2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165396802
2-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenoxy]-1-piperazin-1-ylethanone
CID 168954060
1-(7,7-difluoro-4-spiro[3,4-dihydro-2H-isoquinoline-1,3'-oxetane]-6-yl-5,6-dihydrocyclopenta[d]pyrimidin-2-yl)azetidin-3-ol
CID 165396668

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-cyclobutylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine?
The IUPAC name of 3-[4-[2-(2-cyclobutylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine (CID 165396266) is 3-[4-[2-(2-cyclobutylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine.
What is the SMILES notation for 3-[4-[2-(2-cyclobutylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine?
The canonical SMILES for 3-[4-[2-(2-cyclobutylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine is NC1(c2ccc(-c3nc(N4CCC4C4CCC4)nc4c3CCC4(F)F)cc2)COC1.
What is the InChIKey of 3-[4-[2-(2-cyclobutylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine?
The InChIKey is QVJNOSMPFIGTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O/c24-23(25)10-8-17-19(15-4-6-16(7-5-15)22(26)12-30-13-22)27-21(28-20(17)23)29-11-9-18(29)14-2-1-3-14/h4-7,14,18H,1-3,8-13,26H2.
What are the key properties of 3-[4-[2-(2-cyclobutylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine?
3-[4-[2-(2-cyclobutylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine has a molecular weight of 412.48 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-cyclobutylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine is sourced from PubChem (CID 165396266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).