N-[[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide

C19H24N4O3S — CID 165396275

IUPACN-[[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
SMILESC[C@H]1[C@H](O)CN1c1nc2c(c(-c3ccc(CNS(C)(=O)=O)cc3)n1)CCC2
InChIInChI=1S/C19H24N4O3S/c1-12-17(24)11-23(12)19-21-16-5-3-4-15(16)18(22-19)14-8-6-13(7-9-14)10-20-27(2,25)26/h6-9,12,17,20,24H,3-5,10-11H2,1-2H3/t12-,17+/m0/s1
InChIKeyRXPMONVUSCBOKI-YVEFUNNKSA-N
MW388.49 g/mol
LogP1.25
Rot. Bonds5

About N-[[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide

N-[[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 165396275) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-[[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID165396275
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC NameN-[[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
SMILESC[C@H]1[C@H](O)CN1c1nc2c(c(-c3ccc(CNS(C)(=O)=O)cc3)n1)CCC2
InChIInChI=1S/C19H24N4O3S/c1-12-17(24)11-23(12)19-21-16-5-3-4-15(16)18(22-19)14-8-6-13(7-9-14)10-20-27(2,25)26/h6-9,12,17,20,24H,3-5,10-11H2,1-2H3/t12-,17+/m0/s1
InChIKeyRXPMONVUSCBOKI-YVEFUNNKSA-N
XLogP1.25
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-1-[4-[4-(1H-imidazol-2-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165396074
N-[3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]acetamide
CID 165397469
[4-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methanamine
CID 165396594
2-[3-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid
CID 165396127
7-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1λ6,3-benzothiazin-4-one
CID 165397368
(2R)-1-[4-[5-(aminomethyl)thiophen-2-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 175506447
4-[2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide
CID 171059174
2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinazoline
CID 29157830
N,N-dimethyl-4-[2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide
CID 167408875
2-[3-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid
CID 165396807
[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methanamine
CID 165396541
N-methyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzenesulfonamide
CID 165396350

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide (CID 165396275) is N-[[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide is C[C@H]1[C@H](O)CN1c1nc2c(c(-c3ccc(CNS(C)(=O)=O)cc3)n1)CCC2.
What is the InChIKey of N-[[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is RXPMONVUSCBOKI-YVEFUNNKSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-12-17(24)11-23(12)19-21-16-5-3-4-15(16)18(22-19)14-8-6-13(7-9-14)10-20-27(2,25)26/h6-9,12,17,20,24H,3-5,10-11H2,1-2H3/t12-,17+/m0/s1.
What are the key properties of N-[[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
N-[[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 388.49 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 165396275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).