4-[2-[3-(difluoromethyl)-2-fluorophenyl]propan-2-ylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde

C22H24F3N5O3 — CID 155686640

IUPAC4-[2-[3-(difluoromethyl)-2-fluorophenyl]propan-2-ylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde
SMILESCC(C)(Nc1nc(C=O)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H24F3N5O3/c1-22(2,15-5-3-4-13(18(15)23)19(24)25)28-20-14-10-30(11-16(14)26-17(12-31)27-20)21(32)29-6-8-33-9-7-29/h3-5,12,19H,6-11H2,1-2H3,(H,26,27,28)
InChIKeyRFEOIDCBFVNVHY-UHFFFAOYSA-N
MW463.46 g/mol
LogP3.48
Rot. Bonds5

About 4-[2-[3-(difluoromethyl)-2-fluorophenyl]propan-2-ylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde

4-[2-[3-(difluoromethyl)-2-fluorophenyl]propan-2-ylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde (PubChem CID 155686640) has the molecular formula C22H24F3N5O3 and a molecular weight of 463.46 g/mol. Its IUPAC name is 4-[2-[3-(difluoromethyl)-2-fluorophenyl]propan-2-ylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name4-[2-[3-(difluoromethyl)-2-fluorophenyl]propan-2-ylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde
PubChem CID155686640
Molecular FormulaC22H24F3N5O3
Molecular Weight463.46 g/mol
Exact Mass463.18
IUPAC Name4-[2-[3-(difluoromethyl)-2-fluorophenyl]propan-2-ylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde
SMILESCC(C)(Nc1nc(C=O)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H24F3N5O3/c1-22(2,15-5-3-4-13(18(15)23)19(24)25)28-20-14-10-30(11-16(14)26-17(12-31)27-20)21(32)29-6-8-33-9-7-29/h3-5,12,19H,6-11H2,1-2H3,(H,26,27,28)
InChIKeyRFEOIDCBFVNVHY-UHFFFAOYSA-N
XLogP3.48
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[3-(difluoromethyl)-2-fluorophenyl]propan-2-ylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(difluoromethyl)-2-fluorophenyl]propan-2-ylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde?
The IUPAC name of 4-[2-[3-(difluoromethyl)-2-fluorophenyl]propan-2-ylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde (CID 155686640) is 4-[2-[3-(difluoromethyl)-2-fluorophenyl]propan-2-ylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde.
What is the SMILES notation for 4-[2-[3-(difluoromethyl)-2-fluorophenyl]propan-2-ylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde?
The canonical SMILES for 4-[2-[3-(difluoromethyl)-2-fluorophenyl]propan-2-ylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde is CC(C)(Nc1nc(C=O)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-[2-[3-(difluoromethyl)-2-fluorophenyl]propan-2-ylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde?
The InChIKey is RFEOIDCBFVNVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3/c1-22(2,15-5-3-4-13(18(15)23)19(24)25)28-20-14-10-30(11-16(14)26-17(12-31)27-20)21(32)29-6-8-33-9-7-29/h3-5,12,19H,6-11H2,1-2H3,(H,26,27,28).
What are the key properties of 4-[2-[3-(difluoromethyl)-2-fluorophenyl]propan-2-ylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde?
4-[2-[3-(difluoromethyl)-2-fluorophenyl]propan-2-ylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde has a molecular weight of 463.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(difluoromethyl)-2-fluorophenyl]propan-2-ylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde is sourced from PubChem (CID 155686640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).