ethyl 2-(4-amino-2-fluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C20H24FN5O3 — CID 77177402

IUPACethyl 2-(4-amino-2-fluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)N1Cc2nc(-c3ccc(N)cc3F)nc(N3CCOCC3C)c2C1
InChIInChI=1S/C20H24FN5O3/c1-3-29-20(27)25-9-15-17(10-25)23-18(14-5-4-13(22)8-16(14)21)24-19(15)26-6-7-28-11-12(26)2/h4-5,8,12H,3,6-7,9-11,22H2,1-2H3
InChIKeyHFDOEUMMPGNCAC-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.56
Rot. Bonds3

About ethyl 2-(4-amino-2-fluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

ethyl 2-(4-amino-2-fluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 77177402) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is ethyl 2-(4-amino-2-fluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-amino-2-fluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID77177402
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC Nameethyl 2-(4-amino-2-fluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)N1Cc2nc(-c3ccc(N)cc3F)nc(N3CCOCC3C)c2C1
InChIInChI=1S/C20H24FN5O3/c1-3-29-20(27)25-9-15-17(10-25)23-18(14-5-4-13(22)8-16(14)21)24-19(15)26-6-7-28-11-12(26)2/h4-5,8,12H,3,6-7,9-11,22H2,1-2H3
InChIKeyHFDOEUMMPGNCAC-UHFFFAOYSA-N
XLogP2.56
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Gdc-0349
CID 59239165
(S)-1-(4-(7,7-dimethyl-4-(3-methylmorpholino)-6,6-dioxido-5,7-dihydrothieno(3,4-d)pyrimidin-2-yl)phenyl)-3-ethylurea
CID 71547699
N-{(3s)-1-[2-(Methylamino)pyrimidin-4-Yl]pyrrolidin-3-Yl}-N'-{4-[(Morpholin-4-Yl)methyl]-3-(Trifluoromethyl)phenyl}urea
CID 117995570
methyl N-(4-{6-[(2-methoxyethyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}phenyl)carbamate
CID 23645301
2-[(1R,9S)-4-[4-(ethylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-N,2-dimethylpropanamide
CID 71719453
6-methyl-N-(4-methylphenyl)-2-morpholin-4-ylpyrimidin-4-amine
CID 1868950
1-(4-{7-[2-(Dimethylamino)ethyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}phenyl)-3-(4-fluorophenyl)urea
CID 44600956
1-(4-{7-[2-(Dimethylamino)ethyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}phenyl)-3-ethylurea
CID 44601112
1-(4-{7-[2-(Dimethylamino)ethyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}phenyl)-3-methylurea
CID 44601113
tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 44814560
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 44815590
1-ethyl-3-(4-(4-morpholino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl)urea
CID 44816299

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-2-fluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(4-amino-2-fluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 77177402) is ethyl 2-(4-amino-2-fluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(4-amino-2-fluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(4-amino-2-fluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CCOC(=O)N1Cc2nc(-c3ccc(N)cc3F)nc(N3CCOCC3C)c2C1.
What is the InChIKey of ethyl 2-(4-amino-2-fluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is HFDOEUMMPGNCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3/c1-3-29-20(27)25-9-15-17(10-25)23-18(14-5-4-13(22)8-16(14)21)24-19(15)26-6-7-28-11-12(26)2/h4-5,8,12H,3,6-7,9-11,22H2,1-2H3.
What are the key properties of ethyl 2-(4-amino-2-fluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
ethyl 2-(4-amino-2-fluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-2-fluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 77177402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).