[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxa-1-azaspiro[4.5]decan-1-yl)methanone

C25H31F3N6O2 — CID 162762831

IUPAC[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxa-1-azaspiro[4.5]decan-1-yl)methanone
SMILESCc1nc2c(c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)n1)CN(C(=O)N1CCCC13CCOCC3)C2
InChIInChI=1S/C25H31F3N6O2/c1-15(17-10-18(25(26,27)28)12-19(29)11-17)30-22-20-13-33(14-21(20)31-16(2)32-22)23(35)34-7-3-4-24(34)5-8-36-9-6-24/h10-12,15H,3-9,13-14,29H2,1-2H3,(H,30,31,32)/t15-/m1/s1
InChIKeyGFNNZGIERQRFOW-OAHLLOKOSA-N
MW504.56 g/mol
LogP4.64
Rot. Bonds3

About [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxa-1-azaspiro[4.5]decan-1-yl)methanone

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxa-1-azaspiro[4.5]decan-1-yl)methanone (PubChem CID 162762831) has the molecular formula C25H31F3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxa-1-azaspiro[4.5]decan-1-yl)methanone.

Molecular Properties

Compound Name[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxa-1-azaspiro[4.5]decan-1-yl)methanone
PubChem CID162762831
Molecular FormulaC25H31F3N6O2
Molecular Weight504.56 g/mol
Exact Mass504.25
IUPAC Name[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxa-1-azaspiro[4.5]decan-1-yl)methanone
SMILESCc1nc2c(c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)n1)CN(C(=O)N1CCCC13CCOCC3)C2
InChIInChI=1S/C25H31F3N6O2/c1-15(17-10-18(25(26,27)28)12-19(29)11-17)30-22-20-13-33(14-21(20)31-16(2)32-22)23(35)34-7-3-4-24(34)5-8-36-9-6-24/h10-12,15H,3-9,13-14,29H2,1-2H3,(H,30,31,32)/t15-/m1/s1
InChIKeyGFNNZGIERQRFOW-OAHLLOKOSA-N
XLogP4.64
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxa-1-azaspiro[4.5]decan-1-yl)methanone with MolForge

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Related Compounds

1-ethyl-3-(4-(4-morpholino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl)urea
CID 44816299
N-ethyl-2-(4-(3-ethylureido)phenyl)-4-morpholino-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxamide
CID 44816464
US9546173, cmpd 19
CID 73505823
US9546173, cmpd 26
CID 73506036
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)indoline-1-carboxamide
CID 73670055
US9546173, cmpd 146
CID 118404609
[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-methyloxetan-3-yl)methanone
CID 166476385
CID 155687064
CID 155687064
1-(2-((2-Methyl-6-morpholinopyrimidin-4-yl)amino)ethyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 45502784
(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

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxa-1-azaspiro[4.5]decan-1-yl)methanone?
The IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxa-1-azaspiro[4.5]decan-1-yl)methanone (CID 162762831) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxa-1-azaspiro[4.5]decan-1-yl)methanone.
What is the SMILES notation for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxa-1-azaspiro[4.5]decan-1-yl)methanone?
The canonical SMILES for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxa-1-azaspiro[4.5]decan-1-yl)methanone is Cc1nc2c(c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)n1)CN(C(=O)N1CCCC13CCOCC3)C2.
What is the InChIKey of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxa-1-azaspiro[4.5]decan-1-yl)methanone?
The InChIKey is GFNNZGIERQRFOW-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H31F3N6O2/c1-15(17-10-18(25(26,27)28)12-19(29)11-17)30-22-20-13-33(14-21(20)31-16(2)32-22)23(35)34-7-3-4-24(34)5-8-36-9-6-24/h10-12,15H,3-9,13-14,29H2,1-2H3,(H,30,31,32)/t15-/m1/s1.
What are the key properties of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxa-1-azaspiro[4.5]decan-1-yl)methanone?
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxa-1-azaspiro[4.5]decan-1-yl)methanone has a molecular weight of 504.56 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxa-1-azaspiro[4.5]decan-1-yl)methanone is sourced from PubChem (CID 162762831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).