2-[[[3-fluoro-4-(4-morpholin-4-yl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)anilino]-hydroxymethyl]amino]ethanol

C22H31FN6O3 — CID 91617114

IUPAC2-[[[3-fluoro-4-(4-morpholin-4-yl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)anilino]-hydroxymethyl]amino]ethanol
SMILESCC(C)N1Cc2nc(-c3ccc(NC(O)NCCO)cc3F)nc(N3CCOCC3)c2C1
InChIInChI=1S/C22H31FN6O3/c1-14(2)29-12-17-19(13-29)26-20(27-21(17)28-6-9-32-10-7-28)16-4-3-15(11-18(16)23)25-22(31)24-5-8-30/h3-4,11,14,22,24-25,30-31H,5-10,12-13H2,1-2H3
InChIKeyQSPMGEYRJMTQPS-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.11
Rot. Bonds8

About 2-[[[3-fluoro-4-(4-morpholin-4-yl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)anilino]-hydroxymethyl]amino]ethanol

2-[[[3-fluoro-4-(4-morpholin-4-yl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)anilino]-hydroxymethyl]amino]ethanol (PubChem CID 91617114) has the molecular formula C22H31FN6O3 and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[[[3-fluoro-4-(4-morpholin-4-yl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)anilino]-hydroxymethyl]amino]ethanol.

Molecular Properties

Compound Name2-[[[3-fluoro-4-(4-morpholin-4-yl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)anilino]-hydroxymethyl]amino]ethanol
PubChem CID91617114
Molecular FormulaC22H31FN6O3
Molecular Weight446.53 g/mol
Exact Mass446.24
IUPAC Name2-[[[3-fluoro-4-(4-morpholin-4-yl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)anilino]-hydroxymethyl]amino]ethanol
SMILESCC(C)N1Cc2nc(-c3ccc(NC(O)NCCO)cc3F)nc(N3CCOCC3)c2C1
InChIInChI=1S/C22H31FN6O3/c1-14(2)29-12-17-19(13-29)26-20(27-21(17)28-6-9-32-10-7-28)16-4-3-15(11-18(16)23)25-22(31)24-5-8-30/h3-4,11,14,22,24-25,30-31H,5-10,12-13H2,1-2H3
InChIKeyQSPMGEYRJMTQPS-UHFFFAOYSA-N
XLogP1.11
TPSA106.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[[3-fluoro-4-(4-morpholin-4-yl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)anilino]-hydroxymethyl]amino]ethanol 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

ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 66679236
2-[[(1R)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethyl]amino]ethanol
CID 29038908
carbon dioxide;1-[4-(4-ethyl-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-phenylurea
CID 159889745
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 89154425
1-(2-hydroxyethyl)-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
CID 66559181
4-[[3-fluoro-4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzamide
CID 71004494
ethyl 2-[4-(cyclopropylcarbamoylamino)-2-fluorophenyl]-4-[(3R)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 66679248
1-(2-fluoroethyl)-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 143936133
1-cyclopropyl-3-[3-fluoro-4-[6-formyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 87107835
2-[4-(cyclopropylcarbamoylamino)-2-fluorophenyl]-N,N-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 66679239
1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea
CID 68520644
methyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59239136

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-fluoro-4-(4-morpholin-4-yl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)anilino]-hydroxymethyl]amino]ethanol?
The IUPAC name of 2-[[[3-fluoro-4-(4-morpholin-4-yl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)anilino]-hydroxymethyl]amino]ethanol (CID 91617114) is 2-[[[3-fluoro-4-(4-morpholin-4-yl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)anilino]-hydroxymethyl]amino]ethanol.
What is the SMILES notation for 2-[[[3-fluoro-4-(4-morpholin-4-yl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)anilino]-hydroxymethyl]amino]ethanol?
The canonical SMILES for 2-[[[3-fluoro-4-(4-morpholin-4-yl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)anilino]-hydroxymethyl]amino]ethanol is CC(C)N1Cc2nc(-c3ccc(NC(O)NCCO)cc3F)nc(N3CCOCC3)c2C1.
What is the InChIKey of 2-[[[3-fluoro-4-(4-morpholin-4-yl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)anilino]-hydroxymethyl]amino]ethanol?
The InChIKey is QSPMGEYRJMTQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN6O3/c1-14(2)29-12-17-19(13-29)26-20(27-21(17)28-6-9-32-10-7-28)16-4-3-15(11-18(16)23)25-22(31)24-5-8-30/h3-4,11,14,22,24-25,30-31H,5-10,12-13H2,1-2H3.
What are the key properties of 2-[[[3-fluoro-4-(4-morpholin-4-yl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)anilino]-hydroxymethyl]amino]ethanol?
2-[[[3-fluoro-4-(4-morpholin-4-yl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)anilino]-hydroxymethyl]amino]ethanol has a molecular weight of 446.53 g/mol, XLogP of 1.11, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-fluoro-4-(4-morpholin-4-yl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)anilino]-hydroxymethyl]amino]ethanol is sourced from PubChem (CID 91617114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).