[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyazetidin-3-yl)methanone

C20H21ClF3N5O2 — CID 155688203

IUPAC[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyazetidin-3-yl)methanone
SMILESCOC1(C(=O)N2Cc3nc(Cl)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3C2)CNC1
InChIInChI=1S/C20H21ClF3N5O2/c1-11(12-4-3-5-13(6-12)20(22,23)24)26-16-14-7-29(8-15(14)27-18(21)28-16)17(30)19(31-2)9-25-10-19/h3-6,11,25H,7-10H2,1-2H3,(H,26,27,28)/t11-/m1/s1
InChIKeyPMEVJLNHTDKXTI-LLVKDONJSA-N
MW455.87 g/mol
LogP3.15
Rot. Bonds5

About [2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyazetidin-3-yl)methanone

[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyazetidin-3-yl)methanone (PubChem CID 155688203) has the molecular formula C20H21ClF3N5O2 and a molecular weight of 455.87 g/mol. Its IUPAC name is [2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyazetidin-3-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyazetidin-3-yl)methanone
PubChem CID155688203
Molecular FormulaC20H21ClF3N5O2
Molecular Weight455.87 g/mol
Exact Mass455.13
IUPAC Name[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyazetidin-3-yl)methanone
SMILESCOC1(C(=O)N2Cc3nc(Cl)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3C2)CNC1
InChIInChI=1S/C20H21ClF3N5O2/c1-11(12-4-3-5-13(6-12)20(22,23)24)26-16-14-7-29(8-15(14)27-18(21)28-16)17(30)19(31-2)9-25-10-19/h3-6,11,25H,7-10H2,1-2H3,(H,26,27,28)/t11-/m1/s1
InChIKeyPMEVJLNHTDKXTI-LLVKDONJSA-N
XLogP3.15
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyazetidin-3-yl)methanone with MolForge

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Related Compounds

4-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-methylpiperidine-4-carbonitrile
CID 176787155
[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-3-ylmethanone
CID 176787195
[2-chloro-4-[1-[3-(3-fluoroazetidin-3-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687850
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(6-methoxy-2-pyridinyl)methanone
CID 155688008
[2-chloro-4-[[(1R)-1-[3-(2-cyclopropyloxy-1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687597
2-[3-[(1R)-1-[[2-chloro-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropanenitrile
CID 155687364
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3,4-dimethoxyphenyl)methanone
CID 155687467
[2-chloro-4-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687310
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxypyrazin-2-yl)methanone
CID 155687675
[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 155686915
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)methanone
CID 155687971
1-[3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-3-methylazetidin-1-yl]ethanone
CID 162762972

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyazetidin-3-yl)methanone?
The IUPAC name of [2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyazetidin-3-yl)methanone (CID 155688203) is [2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyazetidin-3-yl)methanone.
What is the SMILES notation for [2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyazetidin-3-yl)methanone?
The canonical SMILES for [2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyazetidin-3-yl)methanone is COC1(C(=O)N2Cc3nc(Cl)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3C2)CNC1.
What is the InChIKey of [2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyazetidin-3-yl)methanone?
The InChIKey is PMEVJLNHTDKXTI-LLVKDONJSA-N. The full InChI is InChI=1S/C20H21ClF3N5O2/c1-11(12-4-3-5-13(6-12)20(22,23)24)26-16-14-7-29(8-15(14)27-18(21)28-16)17(30)19(31-2)9-25-10-19/h3-6,11,25H,7-10H2,1-2H3,(H,26,27,28)/t11-/m1/s1.
What are the key properties of [2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyazetidin-3-yl)methanone?
[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyazetidin-3-yl)methanone has a molecular weight of 455.87 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-methoxyazetidin-3-yl)methanone is sourced from PubChem (CID 155688203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).