3-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzaldehyde

C24H21F2N5O2 — CID 142786402

IUPAC3-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzaldehyde
SMILESO=Cc1cccc(Nc2ncc3c(n2)C(c2cc(F)c(CN4CCOCC4)c(F)c2)C=N3)c1
InChIInChI=1S/C24H21F2N5O2/c25-20-9-16(10-21(26)19(20)13-31-4-6-33-7-5-31)18-11-27-22-12-28-24(30-23(18)22)29-17-3-1-2-15(8-17)14-32/h1-3,8-12,14,18H,4-7,13H2,(H,28,29,30)
InChIKeyKSYVKBUZSYZUHN-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.99
Rot. Bonds6

About 3-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzaldehyde

3-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzaldehyde (PubChem CID 142786402) has the molecular formula C24H21F2N5O2 and a molecular weight of 449.46 g/mol. Its IUPAC name is 3-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzaldehyde.

Molecular Properties

Compound Name3-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzaldehyde
PubChem CID142786402
Molecular FormulaC24H21F2N5O2
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Name3-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzaldehyde
SMILESO=Cc1cccc(Nc2ncc3c(n2)C(c2cc(F)c(CN4CCOCC4)c(F)c2)C=N3)c1
InChIInChI=1S/C24H21F2N5O2/c25-20-9-16(10-21(26)19(20)13-31-4-6-33-7-5-31)18-11-27-22-12-28-24(30-23(18)22)29-17-3-1-2-15(8-17)14-32/h1-3,8-12,14,18H,4-7,13H2,(H,28,29,30)
InChIKeyKSYVKBUZSYZUHN-UHFFFAOYSA-N
XLogP3.99
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzaldehyde 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 3-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzaldehyde?
The IUPAC name of 3-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzaldehyde (CID 142786402) is 3-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzaldehyde.
What is the SMILES notation for 3-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzaldehyde?
The canonical SMILES for 3-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzaldehyde is O=Cc1cccc(Nc2ncc3c(n2)C(c2cc(F)c(CN4CCOCC4)c(F)c2)C=N3)c1.
What is the InChIKey of 3-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzaldehyde?
The InChIKey is KSYVKBUZSYZUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O2/c25-20-9-16(10-21(26)19(20)13-31-4-6-33-7-5-31)18-11-27-22-12-28-24(30-23(18)22)29-17-3-1-2-15(8-17)14-32/h1-3,8-12,14,18H,4-7,13H2,(H,28,29,30).
What are the key properties of 3-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzaldehyde?
3-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzaldehyde has a molecular weight of 449.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzaldehyde is sourced from PubChem (CID 142786402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).