[(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[4-chloro-3-(difluoromethoxy)phenyl]methanone

C19H19ClF2N4O2 — CID 134410825

IUPAC[(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[4-chloro-3-(difluoromethoxy)phenyl]methanone
SMILESCc1nc2c(c(N3CCC3)n1)[C@@H](C)N(C(=O)c1ccc(Cl)c(OC(F)F)c1)C2
InChIInChI=1S/C19H19ClF2N4O2/c1-10-16-14(23-11(2)24-17(16)25-6-3-7-25)9-26(10)18(27)12-4-5-13(20)15(8-12)28-19(21)22/h4-5,8,10,19H,3,6-7,9H2,1-2H3/t10-/m1/s1
InChIKeyXSSFXKYLWSMTOJ-SNVBAGLBSA-N
MW408.84 g/mol
LogP3.97
Rot. Bonds4

About [(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[4-chloro-3-(difluoromethoxy)phenyl]methanone

[(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[4-chloro-3-(difluoromethoxy)phenyl]methanone (PubChem CID 134410825) has the molecular formula C19H19ClF2N4O2 and a molecular weight of 408.84 g/mol. Its IUPAC name is [(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[4-chloro-3-(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[4-chloro-3-(difluoromethoxy)phenyl]methanone
PubChem CID134410825
Molecular FormulaC19H19ClF2N4O2
Molecular Weight408.84 g/mol
Exact Mass408.12
IUPAC Name[(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[4-chloro-3-(difluoromethoxy)phenyl]methanone
SMILESCc1nc2c(c(N3CCC3)n1)[C@@H](C)N(C(=O)c1ccc(Cl)c(OC(F)F)c1)C2
InChIInChI=1S/C19H19ClF2N4O2/c1-10-16-14(23-11(2)24-17(16)25-6-3-7-25)9-26(10)18(27)12-4-5-13(20)15(8-12)28-19(21)22/h4-5,8,10,19H,3,6-7,9H2,1-2H3/t10-/m1/s1
InChIKeyXSSFXKYLWSMTOJ-SNVBAGLBSA-N
XLogP3.97
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[4-chloro-3-(difluoromethoxy)phenyl]methanone with MolForge

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Related Compounds

[4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone
CID 134410774
[(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2-methyl-4-pyridinyl)methanone
CID 134410778
[(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone
CID 134410806
(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid;4-pyrrolidin-1-yl-2-(trifluoromethyl)pyridine
CID 177061200
(3,4-dichlorophenyl)-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 7481830
[2-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethoxy)-4-methoxyphenyl]methanone;hydrochloride
CID 119435560
4-[(6R)-7-[3-chloro-4-(difluoromethoxy)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113198
1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069840
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 134410676
(11R)-12-(3,4-dichlorobenzoyl)-4-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366440
2-chloro-4-[2-(difluoromethoxy)-4-(pyrrolidine-1-carbonyl)anilino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 157465751
(3,4-dichlorophenyl)-[4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42855702

Frequently Asked Questions

What is the IUPAC name of [(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[4-chloro-3-(difluoromethoxy)phenyl]methanone?
The IUPAC name of [(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[4-chloro-3-(difluoromethoxy)phenyl]methanone (CID 134410825) is [(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[4-chloro-3-(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for [(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[4-chloro-3-(difluoromethoxy)phenyl]methanone?
The canonical SMILES for [(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[4-chloro-3-(difluoromethoxy)phenyl]methanone is Cc1nc2c(c(N3CCC3)n1)[C@@H](C)N(C(=O)c1ccc(Cl)c(OC(F)F)c1)C2.
What is the InChIKey of [(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[4-chloro-3-(difluoromethoxy)phenyl]methanone?
The InChIKey is XSSFXKYLWSMTOJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H19ClF2N4O2/c1-10-16-14(23-11(2)24-17(16)25-6-3-7-25)9-26(10)18(27)12-4-5-13(20)15(8-12)28-19(21)22/h4-5,8,10,19H,3,6-7,9H2,1-2H3/t10-/m1/s1.
What are the key properties of [(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[4-chloro-3-(difluoromethoxy)phenyl]methanone?
[(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[4-chloro-3-(difluoromethoxy)phenyl]methanone has a molecular weight of 408.84 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[4-chloro-3-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 134410825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).