6-chloro-2-ethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4H-pyrido[3,4-d]pyrimidine

C22H27ClN4O — CID 88884399

IUPAC6-chloro-2-ethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4H-pyrido[3,4-d]pyrimidine
SMILESCCC1=Nc2cnc(Cl)cc2CN1c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C22H27ClN4O/c1-2-22-25-20-15-24-21(23)14-17(20)16-27(22)18-6-8-19(9-7-18)28-13-5-12-26-10-3-4-11-26/h6-9,14-15H,2-5,10-13,16H2,1H3
InChIKeyMLZMORPEDMQXST-UHFFFAOYSA-N
MW398.94 g/mol
LogP5.06
Rot. Bonds7

About 6-chloro-2-ethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4H-pyrido[3,4-d]pyrimidine

6-chloro-2-ethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4H-pyrido[3,4-d]pyrimidine (PubChem CID 88884399) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 6-chloro-2-ethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4H-pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-chloro-2-ethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4H-pyrido[3,4-d]pyrimidine
PubChem CID88884399
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name6-chloro-2-ethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4H-pyrido[3,4-d]pyrimidine
SMILESCCC1=Nc2cnc(Cl)cc2CN1c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C22H27ClN4O/c1-2-22-25-20-15-24-21(23)14-17(20)16-27(22)18-6-8-19(9-7-18)28-13-5-12-26-10-3-4-11-26/h6-9,14-15H,2-5,10-13,16H2,1H3
InChIKeyMLZMORPEDMQXST-UHFFFAOYSA-N
XLogP5.06
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.94
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-chloro-2-ethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4H-pyrido[3,4-d]pyrimidine 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 6-chloro-2-ethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4H-pyrido[3,4-d]pyrimidine?
The IUPAC name of 6-chloro-2-ethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4H-pyrido[3,4-d]pyrimidine (CID 88884399) is 6-chloro-2-ethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4H-pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 6-chloro-2-ethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4H-pyrido[3,4-d]pyrimidine?
The canonical SMILES for 6-chloro-2-ethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4H-pyrido[3,4-d]pyrimidine is CCC1=Nc2cnc(Cl)cc2CN1c1ccc(OCCCN2CCCC2)cc1.
What is the InChIKey of 6-chloro-2-ethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4H-pyrido[3,4-d]pyrimidine?
The InChIKey is MLZMORPEDMQXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c1-2-22-25-20-15-24-21(23)14-17(20)16-27(22)18-6-8-19(9-7-18)28-13-5-12-26-10-3-4-11-26/h6-9,14-15H,2-5,10-13,16H2,1H3.
What are the key properties of 6-chloro-2-ethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4H-pyrido[3,4-d]pyrimidine?
6-chloro-2-ethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4H-pyrido[3,4-d]pyrimidine has a molecular weight of 398.94 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 88884399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).