4-[2-[(2S)-3-fluoro-2-(2-methylpropyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide

C21H25FN4O — CID 165397266

IUPAC4-[2-[(2S)-3-fluoro-2-(2-methylpropyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide
SMILESCC(C)C[C@H]1C(F)CN1c1nc2c(c(-c3ccc(C(N)=O)cc3)n1)CCC2
InChIInChI=1S/C21H25FN4O/c1-12(2)10-18-16(22)11-26(18)21-24-17-5-3-4-15(17)19(25-21)13-6-8-14(9-7-13)20(23)27/h6-9,12,16,18H,3-5,10-11H2,1-2H3,(H2,23,27)/t16?,18-/m0/s1
InChIKeyORCJNSZAIWBXNE-DAFXYXGESA-N
MW368.46 g/mol
LogP3.30
Rot. Bonds5

About 4-[2-[(2S)-3-fluoro-2-(2-methylpropyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide

4-[2-[(2S)-3-fluoro-2-(2-methylpropyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide (PubChem CID 165397266) has the molecular formula C21H25FN4O and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-[2-[(2S)-3-fluoro-2-(2-methylpropyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[2-[(2S)-3-fluoro-2-(2-methylpropyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide
PubChem CID165397266
Molecular FormulaC21H25FN4O
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name4-[2-[(2S)-3-fluoro-2-(2-methylpropyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide
SMILESCC(C)C[C@H]1C(F)CN1c1nc2c(c(-c3ccc(C(N)=O)cc3)n1)CCC2
InChIInChI=1S/C21H25FN4O/c1-12(2)10-18-16(22)11-26(18)21-24-17-5-3-4-15(17)19(25-21)13-6-8-14(9-7-13)20(23)27/h6-9,12,16,18H,3-5,10-11H2,1-2H3,(H2,23,27)/t16?,18-/m0/s1
InChIKeyORCJNSZAIWBXNE-DAFXYXGESA-N
XLogP3.30
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-3-fluoro-2-(2-methylpropyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide?
The IUPAC name of 4-[2-[(2S)-3-fluoro-2-(2-methylpropyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide (CID 165397266) is 4-[2-[(2S)-3-fluoro-2-(2-methylpropyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide.
What is the SMILES notation for 4-[2-[(2S)-3-fluoro-2-(2-methylpropyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide?
The canonical SMILES for 4-[2-[(2S)-3-fluoro-2-(2-methylpropyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide is CC(C)C[C@H]1C(F)CN1c1nc2c(c(-c3ccc(C(N)=O)cc3)n1)CCC2.
What is the InChIKey of 4-[2-[(2S)-3-fluoro-2-(2-methylpropyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide?
The InChIKey is ORCJNSZAIWBXNE-DAFXYXGESA-N. The full InChI is InChI=1S/C21H25FN4O/c1-12(2)10-18-16(22)11-26(18)21-24-17-5-3-4-15(17)19(25-21)13-6-8-14(9-7-13)20(23)27/h6-9,12,16,18H,3-5,10-11H2,1-2H3,(H2,23,27)/t16?,18-/m0/s1.
What are the key properties of 4-[2-[(2S)-3-fluoro-2-(2-methylpropyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide?
4-[2-[(2S)-3-fluoro-2-(2-methylpropyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide has a molecular weight of 368.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-3-fluoro-2-(2-methylpropyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 165397266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).