4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one

C20H23F3N6O3 — CID 155687407

IUPAC4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one
SMILESC[C@@H](Nc1nc(=O)[nH]c2c1CN(C(=O)N1CCOCC1)C2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3N6O3/c1-11(12-6-13(20(21,22)23)8-14(24)7-12)25-17-15-9-29(10-16(15)26-18(30)27-17)19(31)28-2-4-32-5-3-28/h6-8,11H,2-5,9-10,24H2,1H3,(H2,25,26,27,30)/t11-/m1/s1
InChIKeyXFVCREBOBLJYCF-LLVKDONJSA-N
MW452.44 g/mol
LogP2.31
Rot. Bonds3

About 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one

4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one (PubChem CID 155687407) has the molecular formula C20H23F3N6O3 and a molecular weight of 452.44 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one
PubChem CID155687407
Molecular FormulaC20H23F3N6O3
Molecular Weight452.44 g/mol
Exact Mass452.18
IUPAC Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one
SMILESC[C@@H](Nc1nc(=O)[nH]c2c1CN(C(=O)N1CCOCC1)C2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3N6O3/c1-11(12-6-13(20(21,22)23)8-14(24)7-12)25-17-15-9-29(10-16(15)26-18(30)27-17)19(31)28-2-4-32-5-3-28/h6-8,11H,2-5,9-10,24H2,1H3,(H2,25,26,27,30)/t11-/m1/s1
InChIKeyXFVCREBOBLJYCF-LLVKDONJSA-N
XLogP2.31
TPSA116.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxo-9-[1-[3-(trifluoromethyl)anilino]ethyl]pyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709717
US20240051956, Example 16
CID 164555173
1-[3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 20872472
1-[2-[2-(4-Fluoro-3-methylphenyl)imino-4-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-3-yl]ethyl]-3-methylurea
CID 58137677
7-Methyl-2-morpholin-4-yl-9-[1-[3-(trifluoromethyl)anilino]ethyl]pyrido[1,2-a]pyrimidin-4-one
CID 66839817
1-[4-(7-Methyl-4-morpholin-4-yl-4a,5-dihydropyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 131994443
3-aminopropyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate;propane
CID 142944045
2-morpholin-4-ylethyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate
CID 142944171
1-[3-[7-(4-Morpholin-4-ylphenyl)-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 143707040
1-[3-[7-[4-[1-(2-Morpholin-4-ylethylamino)propan-2-yl]phenyl]-2,3-dihydroimidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 144409020
1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(trifluoromethyl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 153715776
1-[3-[7-(1-amino-4-imino-4-morpholin-4-ylbut-2-enylidene)-1H-imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 154043661

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one?
The IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one (CID 155687407) is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one.
What is the SMILES notation for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one?
The canonical SMILES for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one is C[C@@H](Nc1nc(=O)[nH]c2c1CN(C(=O)N1CCOCC1)C2)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one?
The InChIKey is XFVCREBOBLJYCF-LLVKDONJSA-N. The full InChI is InChI=1S/C20H23F3N6O3/c1-11(12-6-13(20(21,22)23)8-14(24)7-12)25-17-15-9-29(10-16(15)26-18(30)27-17)19(31)28-2-4-32-5-3-28/h6-8,11H,2-5,9-10,24H2,1H3,(H2,25,26,27,30)/t11-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one?
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one has a molecular weight of 452.44 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 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]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one is sourced from PubChem (CID 155687407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).