4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde

C21H22F3N5O3 — CID 155686768

IUPAC4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde
SMILESCC(Nc1nc(C=O)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H22F3N5O3/c1-12(13-3-2-4-14(18(13)22)19(23)24)25-20-15-9-29(10-16(15)26-17(11-30)27-20)21(31)28-5-7-32-8-6-28/h2-4,11-12,19H,5-10H2,1H3,(H,25,26,27)
InChIKeyXHDMXJWGJWMXSH-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.31
Rot. Bonds5

About 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde

4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde (PubChem CID 155686768) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde
PubChem CID155686768
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde
SMILESCC(Nc1nc(C=O)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H22F3N5O3/c1-12(13-3-2-4-14(18(13)22)19(23)24)25-20-15-9-29(10-16(15)26-17(11-30)27-20)21(31)28-5-7-32-8-6-28/h2-4,11-12,19H,5-10H2,1H3,(H,25,26,27)
InChIKeyXHDMXJWGJWMXSH-UHFFFAOYSA-N
XLogP3.31
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde?
The IUPAC name of 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde (CID 155686768) is 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde.
What is the SMILES notation for 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde?
The canonical SMILES for 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde is CC(Nc1nc(C=O)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde?
The InChIKey is XHDMXJWGJWMXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-12(13-3-2-4-14(18(13)22)19(23)24)25-20-15-9-29(10-16(15)26-17(11-30)27-20)21(31)28-5-7-32-8-6-28/h2-4,11-12,19H,5-10H2,1H3,(H,25,26,27).
What are the key properties of 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde?
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde has a molecular weight of 449.43 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbaldehyde is sourced from PubChem (CID 155686768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).