4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxamide

C23H26F3N5O4 — CID 155687828

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxamide
SMILESCOC1(C(=O)N2Cc3nc(C(N)=O)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3C2)CCOCC1
InChIInChI=1S/C23H26F3N5O4/c1-12(13-4-3-5-14(17(13)24)18(25)26)28-20-15-10-31(11-16(15)29-21(30-20)19(27)32)22(33)23(34-2)6-8-35-9-7-23/h3-5,12,18H,6-11H2,1-2H3,(H2,27,32)(H,28,29,30)/t12-/m1/s1
InChIKeyBVRUYSCNDBZAGG-GFCCVEGCSA-N
MW493.49 g/mol
LogP2.86
Rot. Bonds7

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxamide

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxamide (PubChem CID 155687828) has the molecular formula C23H26F3N5O4 and a molecular weight of 493.49 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxamide
PubChem CID155687828
Molecular FormulaC23H26F3N5O4
Molecular Weight493.49 g/mol
Exact Mass493.19
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxamide
SMILESCOC1(C(=O)N2Cc3nc(C(N)=O)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3C2)CCOCC1
InChIInChI=1S/C23H26F3N5O4/c1-12(13-4-3-5-14(17(13)24)18(25)26)28-20-15-10-31(11-16(15)29-21(30-20)19(27)32)22(33)23(34-2)6-8-35-9-7-23/h3-5,12,18H,6-11H2,1-2H3,(H2,27,32)(H,28,29,30)/t12-/m1/s1
InChIKeyBVRUYSCNDBZAGG-GFCCVEGCSA-N
XLogP2.86
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxamide with MolForge

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Related Compounds

ethyl 2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroacetate
CID 155687789
[2-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2,2-difluoroethyl] methanesulfonate
CID 155687840
[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155686931
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
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 174240635
[2-(azetidin-3-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-2-ylmethanone
CID 175182420
3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]propan-1-one
CID 155687173
3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(3-methoxy-1-methylpyrrolidin-3-yl)propan-1-one
CID 155687210
[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
[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxycyclohexyl]-morpholin-4-ylmethanone
CID 166889617
tert-butyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]azetidine-1-carboxylate
CID 155687993
[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550519

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxamide?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxamide (CID 155687828) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxamide?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxamide is COC1(C(=O)N2Cc3nc(C(N)=O)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3C2)CCOCC1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxamide?
The InChIKey is BVRUYSCNDBZAGG-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H26F3N5O4/c1-12(13-4-3-5-14(17(13)24)18(25)26)28-20-15-10-31(11-16(15)29-21(30-20)19(27)32)22(33)23(34-2)6-8-35-9-7-23/h3-5,12,18H,6-11H2,1-2H3,(H2,27,32)(H,28,29,30)/t12-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxamide?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxamide has a molecular weight of 493.49 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-methoxyoxane-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 155687828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).