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

C23H28F3N5O3 — CID 155686921

IUPAC[2-(aminomethyl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone
SMILESCOC1(C(=O)N2Cc3nc(CN)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3C2)CCOCC1
InChIInChI=1S/C23H28F3N5O3/c1-14(15-4-3-5-16(10-15)23(24,25)26)28-20-17-12-31(13-18(17)29-19(11-27)30-20)21(32)22(33-2)6-8-34-9-7-22/h3-5,10,14H,6-9,11-13,27H2,1-2H3,(H,28,29,30)/t14-/m1/s1
InChIKeyVRVOIJOOEVKDTE-CQSZACIVSA-N
MW479.50 g/mol
LogP3.16
Rot. Bonds6

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

[2-(aminomethyl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone (PubChem CID 155686921) has the molecular formula C23H28F3N5O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is [2-(aminomethyl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone
PubChem CID155686921
Molecular FormulaC23H28F3N5O3
Molecular Weight479.50 g/mol
Exact Mass479.21
IUPAC Name[2-(aminomethyl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone
SMILESCOC1(C(=O)N2Cc3nc(CN)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3C2)CCOCC1
InChIInChI=1S/C23H28F3N5O3/c1-14(15-4-3-5-16(10-15)23(24,25)26)28-20-17-12-31(13-18(17)29-19(11-27)30-20)21(32)22(33-2)6-8-34-9-7-22/h3-5,10,14H,6-9,11-13,27H2,1-2H3,(H,28,29,30)/t14-/m1/s1
InChIKeyVRVOIJOOEVKDTE-CQSZACIVSA-N
XLogP3.16
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 155687064
CID 155687064
1-[2-Amino-7-methyl-4-(3-methylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxyethanone
CID 56721503
(S)-1-ethyl-3-(4-(4-(3-methylmorpholino)-6-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl)urea
CID 46912889
1-Ethyl-3-[2-fluoro-4-[6-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46913074
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46913267
(S)-1-ethyl-3-(2-fluoro-4-(4-(3-methylmorpholino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl)urea
CID 66678769
(S)-1-ethyl-3-(2-fluoro-4-(6-methyl-4-(3-methylmorpholino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl)urea
CID 66678772
(S)-1-(4-(6-acetyl-4-(3-methylmorpholino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-3-fluorophenyl)-3-cyclopropylurea
CID 66678971
(S)-1-(4-(6-acetyl-4-(3-methylmorpholino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-3-fluorophenyl)-3-ethylurea
CID 66678973
1-ethyl-3-[3-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 66678975
(S)-1-ethyl-3-(3-fluoro-4-(6-methyl-4-(3-methylmorpholino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl)urea
CID 66678978
1-(4-(6-acetyl-4-morpholino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-3-fluorophenyl)-3-ethylurea
CID 66678980

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone?
The IUPAC name of [2-(aminomethyl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone (CID 155686921) is [2-(aminomethyl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone is COC1(C(=O)N2Cc3nc(CN)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3C2)CCOCC1.
What is the InChIKey of [2-(aminomethyl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone?
The InChIKey is VRVOIJOOEVKDTE-CQSZACIVSA-N. The full InChI is InChI=1S/C23H28F3N5O3/c1-14(15-4-3-5-16(10-15)23(24,25)26)28-20-17-12-31(13-18(17)29-19(11-27)30-20)21(32)22(33-2)6-8-34-9-7-22/h3-5,10,14H,6-9,11-13,27H2,1-2H3,(H,28,29,30)/t14-/m1/s1.
What are the key properties of [2-(aminomethyl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone?
[2-(aminomethyl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone has a molecular weight of 479.50 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone is sourced from PubChem (CID 155686921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).