1-cyclopropyl-3-[3-fluoro-4-[6-formyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea

C22H25FN6O3 — CID 87107835

IUPAC1-cyclopropyl-3-[3-fluoro-4-[6-formyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCC1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2F)nc2c1CN(C=O)C2
InChIInChI=1S/C22H25FN6O3/c1-13-11-32-7-6-29(13)21-17-9-28(12-30)10-19(17)26-20(27-21)16-5-4-15(8-18(16)23)25-22(31)24-14-2-3-14/h4-5,8,12-14H,2-3,6-7,9-11H2,1H3,(H2,24,25,31)
InChIKeyDLJUTOZULGQKET-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.26
Rot. Bonds5

About 1-cyclopropyl-3-[3-fluoro-4-[6-formyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea

1-cyclopropyl-3-[3-fluoro-4-[6-formyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 87107835) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[6-formyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-fluoro-4-[6-formyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID87107835
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC Name1-cyclopropyl-3-[3-fluoro-4-[6-formyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCC1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2F)nc2c1CN(C=O)C2
InChIInChI=1S/C22H25FN6O3/c1-13-11-32-7-6-29(13)21-17-9-28(12-30)10-19(17)26-20(27-21)16-5-4-15(8-18(16)23)25-22(31)24-14-2-3-14/h4-5,8,12-14H,2-3,6-7,9-11H2,1H3,(H2,24,25,31)
InChIKeyDLJUTOZULGQKET-UHFFFAOYSA-N
XLogP2.26
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(cyclopropylcarbamoylamino)-2-fluorophenyl]-4-[(3R)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 66679248
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-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylpropanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912799
1-cyclopropyl-3-[4-[4-(3-methylmorpholin-4-yl)-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 66688516
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-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
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912975
1-cyclobutyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67276045
1-[4-[6-[3-(carbamoylamino)propanoyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
CID 66687922
1-cyclobutyl-3-[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]urea
CID 77453133
1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239053
1-cyclopropyl-3-[4-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 71547865

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[6-formyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 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) is 1-cyclopropyl-3-[3-fluoro-4-[6-formyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[6-formyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[6-formyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea is CC1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2F)nc2c1CN(C=O)C2.
What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[6-formyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is DLJUTOZULGQKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-13-11-32-7-6-29(13)21-17-9-28(12-30)10-19(17)26-20(27-21)16-5-4-15(8-18(16)23)25-22(31)24-14-2-3-14/h4-5,8,12-14H,2-3,6-7,9-11H2,1H3,(H2,24,25,31).
What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[6-formyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
1-cyclopropyl-3-[3-fluoro-4-[6-formyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 440.48 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-fluoro-4-[6-formyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 87107835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).