2-fluoro-4-[4-(3-methylmorpholin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]aniline

C17H18FN5O — CID 123950822

IUPAC2-fluoro-4-[4-(3-methylmorpholin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]aniline
SMILESCC1COCCN1c1nc(-c2ccc(N)c(F)c2)nc2c1CN=C2
InChIInChI=1S/C17H18FN5O/c1-10-9-24-5-4-23(10)17-12-7-20-8-15(12)21-16(22-17)11-2-3-14(19)13(18)6-11/h2-3,6,8,10H,4-5,7,9,19H2,1H3
InChIKeyIYSLGBZASQGYEE-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.02
Rot. Bonds2

About 2-fluoro-4-[4-(3-methylmorpholin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]aniline

2-fluoro-4-[4-(3-methylmorpholin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]aniline (PubChem CID 123950822) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-fluoro-4-[4-(3-methylmorpholin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[4-(3-methylmorpholin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]aniline
PubChem CID123950822
Molecular FormulaC17H18FN5O
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC Name2-fluoro-4-[4-(3-methylmorpholin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]aniline
SMILESCC1COCCN1c1nc(-c2ccc(N)c(F)c2)nc2c1CN=C2
InChIInChI=1S/C17H18FN5O/c1-10-9-24-5-4-23(10)17-12-7-20-8-15(12)21-16(22-17)11-2-3-14(19)13(18)6-11/h2-3,6,8,10H,4-5,7,9,19H2,1H3
InChIKeyIYSLGBZASQGYEE-UHFFFAOYSA-N
XLogP2.02
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4-amino-3-fluorophenyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 66679191
4-[4-(3-methylmorpholin-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]aniline
CID 67506451
6-methyl-2-(3-methylmorpholin-4-yl)pyridin-3-amine
CID 81131826
4-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]aniline
CID 59634543
6-(3-methylmorpholin-4-yl)pyridine-2,3-diamine
CID 79826016
2-fluoro-4-[5-methyl-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]aniline
CID 130245718
2-(4-amino-2,6-difluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 66687573
4-[2-(1H-indol-5-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 67182390
(3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine
CID 68761442
2-[2-(4-aminophenyl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]propan-2-ol
CID 118944668
5-[4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 59829320
4-(5-chloro-3-fluoro-2-pyridinyl)-3-methylmorpholine
CID 79727473

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(3-methylmorpholin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]aniline?
The IUPAC name of 2-fluoro-4-[4-(3-methylmorpholin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]aniline (CID 123950822) is 2-fluoro-4-[4-(3-methylmorpholin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]aniline.
What is the SMILES notation for 2-fluoro-4-[4-(3-methylmorpholin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]aniline?
The canonical SMILES for 2-fluoro-4-[4-(3-methylmorpholin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]aniline is CC1COCCN1c1nc(-c2ccc(N)c(F)c2)nc2c1CN=C2.
What is the InChIKey of 2-fluoro-4-[4-(3-methylmorpholin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]aniline?
The InChIKey is IYSLGBZASQGYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O/c1-10-9-24-5-4-23(10)17-12-7-20-8-15(12)21-16(22-17)11-2-3-14(19)13(18)6-11/h2-3,6,8,10H,4-5,7,9,19H2,1H3.
What are the key properties of 2-fluoro-4-[4-(3-methylmorpholin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]aniline?
2-fluoro-4-[4-(3-methylmorpholin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]aniline has a molecular weight of 327.36 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(3-methylmorpholin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 123950822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).