1-[7,7-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]azetidin-3-ol

C19H20F2N4O — CID 165396419

IUPAC1-[7,7-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]azetidin-3-ol
SMILESOC1CN(c2nc(-c3ccc4c(c3)CCNC4)c3c(n2)C(F)(F)CC3)C1
InChIInChI=1S/C19H20F2N4O/c20-19(21)5-3-15-16(12-1-2-13-8-22-6-4-11(13)7-12)23-18(24-17(15)19)25-9-14(26)10-25/h1-2,7,14,22,26H,3-6,8-10H2
InChIKeyLKFRGIGZWPJKGI-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.01
Rot. Bonds2

About 1-[7,7-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]azetidin-3-ol

1-[7,7-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]azetidin-3-ol (PubChem CID 165396419) has the molecular formula C19H20F2N4O and a molecular weight of 358.39 g/mol. Its IUPAC name is 1-[7,7-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[7,7-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]azetidin-3-ol
PubChem CID165396419
Molecular FormulaC19H20F2N4O
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name1-[7,7-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]azetidin-3-ol
SMILESOC1CN(c2nc(-c3ccc4c(c3)CCNC4)c3c(n2)C(F)(F)CC3)C1
InChIInChI=1S/C19H20F2N4O/c20-19(21)5-3-15-16(12-1-2-13-8-22-6-4-11(13)7-12)23-18(24-17(15)19)25-9-14(26)10-25/h1-2,7,14,22,26H,3-6,8-10H2
InChIKeyLKFRGIGZWPJKGI-UHFFFAOYSA-N
XLogP2.01
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
[7-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-4-(methylamino)-1,3-dihydroisochromen-4-yl]methyl formate
CID 167207550
5-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 165395865
4-(3,4-dihydro-1H-isochromen-7-yl)-7,7-difluoro-2-(3-fluoroazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidine;S-methylthiohydroxylamine
CID 165396764
6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,4'-1,3-oxazolidine]-2'-one
CID 165396421
6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,5'-morpholine]-3'-one
CID 165396935
6'-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one
CID 165396636
8-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,2-difluoro-3,4-dihydro-1,4-benzoxazepin-5-one
CID 165396871
(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
(3R)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[2H-1-benzofuran-3,5'-imidazolidine]-2',4'-dione
CID 165396195
(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
(2S,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165397433

Frequently Asked Questions

What is the IUPAC name of 1-[7,7-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]azetidin-3-ol?
The IUPAC name of 1-[7,7-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]azetidin-3-ol (CID 165396419) is 1-[7,7-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]azetidin-3-ol.
What is the SMILES notation for 1-[7,7-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]azetidin-3-ol?
The canonical SMILES for 1-[7,7-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]azetidin-3-ol is OC1CN(c2nc(-c3ccc4c(c3)CCNC4)c3c(n2)C(F)(F)CC3)C1.
What is the InChIKey of 1-[7,7-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]azetidin-3-ol?
The InChIKey is LKFRGIGZWPJKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O/c20-19(21)5-3-15-16(12-1-2-13-8-22-6-4-11(13)7-12)23-18(24-17(15)19)25-9-14(26)10-25/h1-2,7,14,22,26H,3-6,8-10H2.
What are the key properties of 1-[7,7-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]azetidin-3-ol?
1-[7,7-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]azetidin-3-ol has a molecular weight of 358.39 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7,7-difluoro-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]azetidin-3-ol is sourced from PubChem (CID 165396419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).