1-ethyl-3-[3-fluoro-4-[4-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea;hydrochloride

C20H26ClFN6O2 — CID 66687862

IUPAC1-ethyl-3-[3-fluoro-4-[4-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea;hydrochloride
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CNC3)c(F)c1.Cl
InChIInChI=1S/C20H25FN6O2.ClH/c1-3-23-20(28)24-13-4-5-14(16(21)8-13)18-25-17-10-22-9-15(17)19(26-18)27-6-7-29-11-12(27)2;/h4-5,8,12,22H,3,6-7,9-11H2,1-2H3,(H2,23,24,28);1H
InChIKeyYEGUIBBGRBKNGN-UHFFFAOYSA-N
MW436.92 g/mol
LogP2.67
Rot. Bonds4

About 1-ethyl-3-[3-fluoro-4-[4-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea;hydrochloride

1-ethyl-3-[3-fluoro-4-[4-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea;hydrochloride (PubChem CID 66687862) has the molecular formula C20H26ClFN6O2 and a molecular weight of 436.92 g/mol. Its IUPAC name is 1-ethyl-3-[3-fluoro-4-[4-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-ethyl-3-[3-fluoro-4-[4-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea;hydrochloride
PubChem CID66687862
Molecular FormulaC20H26ClFN6O2
Molecular Weight436.92 g/mol
Exact Mass436.18
IUPAC Name1-ethyl-3-[3-fluoro-4-[4-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea;hydrochloride
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CNC3)c(F)c1.Cl
InChIInChI=1S/C20H25FN6O2.ClH/c1-3-23-20(28)24-13-4-5-14(16(21)8-13)18-25-17-10-22-9-15(17)19(26-18)27-6-7-29-11-12(27)2;/h4-5,8,12,22H,3,6-7,9-11H2,1-2H3,(H2,23,24,28);1H
InChIKeyYEGUIBBGRBKNGN-UHFFFAOYSA-N
XLogP2.67
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-3-[3-fluoro-4-[4-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea;hydrochloride with MolForge

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Related Compounds

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
1-[4-[6,6-dihydroxy-7,7-dimethyl-4-(3-methylmorpholin-4-yl)-5H-thieno[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea
CID 121408548
ethyl 2-[4-(cyclopropylcarbamoylamino)-2-fluorophenyl]-4-[(3R)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 66679248
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
1-[2,3-difluoro-4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 66679231
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxolan-3-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 158752884
1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912386
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-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 73265277
N-ethyl-2-[2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetamide
CID 67177466
1-[4-[7-(2-aminoacetyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 67276592
ethyl 2-[4-(ethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 75252048

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-fluoro-4-[4-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea;hydrochloride?
The IUPAC name of 1-ethyl-3-[3-fluoro-4-[4-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea;hydrochloride (CID 66687862) is 1-ethyl-3-[3-fluoro-4-[4-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea;hydrochloride.
What is the SMILES notation for 1-ethyl-3-[3-fluoro-4-[4-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea;hydrochloride?
The canonical SMILES for 1-ethyl-3-[3-fluoro-4-[4-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea;hydrochloride is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CNC3)c(F)c1.Cl.
What is the InChIKey of 1-ethyl-3-[3-fluoro-4-[4-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea;hydrochloride?
The InChIKey is YEGUIBBGRBKNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O2.ClH/c1-3-23-20(28)24-13-4-5-14(16(21)8-13)18-25-17-10-22-9-15(17)19(26-18)27-6-7-29-11-12(27)2;/h4-5,8,12,22H,3,6-7,9-11H2,1-2H3,(H2,23,24,28);1H.
What are the key properties of 1-ethyl-3-[3-fluoro-4-[4-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea;hydrochloride?
1-ethyl-3-[3-fluoro-4-[4-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea;hydrochloride has a molecular weight of 436.92 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-fluoro-4-[4-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea;hydrochloride is sourced from PubChem (CID 66687862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).