4-N-(3-bromophenyl)-7-N-(4-morpholin-4-ylbutyl)pyrido[4,3-d]pyrimidine-4,7-diamine

C21H25BrN6O — CID 5328313

IUPAC4-N-(3-bromophenyl)-7-N-(4-morpholin-4-ylbutyl)pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESBrc1cccc(Nc2ncnc3cc(NCCCCN4CCOCC4)ncc23)c1
InChIInChI=1S/C21H25BrN6O/c22-16-4-3-5-17(12-16)27-21-18-14-24-20(13-19(18)25-15-26-21)23-6-1-2-7-28-8-10-29-11-9-28/h3-5,12-15H,1-2,6-11H2,(H,23,24)(H,25,26,27)
InChIKeyLGQGASCJEHGWJL-UHFFFAOYSA-N
MW457.38 g/mol
LogP4.06
Rot. Bonds8

About 4-N-(3-bromophenyl)-7-N-(4-morpholin-4-ylbutyl)pyrido[4,3-d]pyrimidine-4,7-diamine

4-N-(3-bromophenyl)-7-N-(4-morpholin-4-ylbutyl)pyrido[4,3-d]pyrimidine-4,7-diamine (PubChem CID 5328313) has the molecular formula C21H25BrN6O and a molecular weight of 457.38 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-7-N-(4-morpholin-4-ylbutyl)pyrido[4,3-d]pyrimidine-4,7-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-7-N-(4-morpholin-4-ylbutyl)pyrido[4,3-d]pyrimidine-4,7-diamine
PubChem CID5328313
Molecular FormulaC21H25BrN6O
Molecular Weight457.38 g/mol
Exact Mass456.13
IUPAC Name4-N-(3-bromophenyl)-7-N-(4-morpholin-4-ylbutyl)pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESBrc1cccc(Nc2ncnc3cc(NCCCCN4CCOCC4)ncc23)c1
InChIInChI=1S/C21H25BrN6O/c22-16-4-3-5-17(12-16)27-21-18-14-24-20(13-19(18)25-15-26-21)23-6-1-2-7-28-8-10-29-11-9-28/h3-5,12-15H,1-2,6-11H2,(H,23,24)(H,25,26,27)
InChIKeyLGQGASCJEHGWJL-UHFFFAOYSA-N
XLogP4.06
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-7-N-(4-morpholin-4-ylbutyl)pyrido[4,3-d]pyrimidine-4,7-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-7-N-(4-morpholin-4-ylbutyl)pyrido[4,3-d]pyrimidine-4,7-diamine (CID 5328313) is 4-N-(3-bromophenyl)-7-N-(4-morpholin-4-ylbutyl)pyrido[4,3-d]pyrimidine-4,7-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-7-N-(4-morpholin-4-ylbutyl)pyrido[4,3-d]pyrimidine-4,7-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-7-N-(4-morpholin-4-ylbutyl)pyrido[4,3-d]pyrimidine-4,7-diamine is Brc1cccc(Nc2ncnc3cc(NCCCCN4CCOCC4)ncc23)c1.
What is the InChIKey of 4-N-(3-bromophenyl)-7-N-(4-morpholin-4-ylbutyl)pyrido[4,3-d]pyrimidine-4,7-diamine?
The InChIKey is LGQGASCJEHGWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN6O/c22-16-4-3-5-17(12-16)27-21-18-14-24-20(13-19(18)25-15-26-21)23-6-1-2-7-28-8-10-29-11-9-28/h3-5,12-15H,1-2,6-11H2,(H,23,24)(H,25,26,27).
What are the key properties of 4-N-(3-bromophenyl)-7-N-(4-morpholin-4-ylbutyl)pyrido[4,3-d]pyrimidine-4,7-diamine?
4-N-(3-bromophenyl)-7-N-(4-morpholin-4-ylbutyl)pyrido[4,3-d]pyrimidine-4,7-diamine has a molecular weight of 457.38 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-7-N-(4-morpholin-4-ylbutyl)pyrido[4,3-d]pyrimidine-4,7-diamine is sourced from PubChem (CID 5328313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).