7-N-(3-imidazol-1-ylpropyl)-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine

C20H21N7 — CID 5328330

IUPAC7-N-(3-imidazol-1-ylpropyl)-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESCc1cccc(Nc2ncnc3cc(NCCCn4ccnc4)ncc23)c1
InChIInChI=1S/C20H21N7/c1-15-4-2-5-16(10-15)26-20-17-12-23-19(11-18(17)24-13-25-20)22-6-3-8-27-9-7-21-14-27/h2,4-5,7,9-14H,3,6,8H2,1H3,(H,22,23)(H,24,25,26)
InChIKeyOKJBKEUQKDDCKF-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.78
Rot. Bonds7

About 7-N-(3-imidazol-1-ylpropyl)-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine

7-N-(3-imidazol-1-ylpropyl)-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine (PubChem CID 5328330) has the molecular formula C20H21N7 and a molecular weight of 359.44 g/mol. Its IUPAC name is 7-N-(3-imidazol-1-ylpropyl)-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine.

Molecular Properties

Compound Name7-N-(3-imidazol-1-ylpropyl)-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
PubChem CID5328330
Molecular FormulaC20H21N7
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name7-N-(3-imidazol-1-ylpropyl)-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
SMILESCc1cccc(Nc2ncnc3cc(NCCCn4ccnc4)ncc23)c1
InChIInChI=1S/C20H21N7/c1-15-4-2-5-16(10-15)26-20-17-12-23-19(11-18(17)24-13-25-20)22-6-3-8-27-9-7-21-14-27/h2,4-5,7,9-14H,3,6,8H2,1H3,(H,22,23)(H,24,25,26)
InChIKeyOKJBKEUQKDDCKF-UHFFFAOYSA-N
XLogP3.78
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.78
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 7-N-(3-imidazol-1-ylpropyl)-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine?
The IUPAC name of 7-N-(3-imidazol-1-ylpropyl)-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine (CID 5328330) is 7-N-(3-imidazol-1-ylpropyl)-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine.
What is the SMILES notation for 7-N-(3-imidazol-1-ylpropyl)-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine?
The canonical SMILES for 7-N-(3-imidazol-1-ylpropyl)-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine is Cc1cccc(Nc2ncnc3cc(NCCCn4ccnc4)ncc23)c1.
What is the InChIKey of 7-N-(3-imidazol-1-ylpropyl)-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine?
The InChIKey is OKJBKEUQKDDCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7/c1-15-4-2-5-16(10-15)26-20-17-12-23-19(11-18(17)24-13-25-20)22-6-3-8-27-9-7-21-14-27/h2,4-5,7,9-14H,3,6,8H2,1H3,(H,22,23)(H,24,25,26).
What are the key properties of 7-N-(3-imidazol-1-ylpropyl)-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine?
7-N-(3-imidazol-1-ylpropyl)-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine has a molecular weight of 359.44 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(3-imidazol-1-ylpropyl)-4-N-(3-methylphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine is sourced from PubChem (CID 5328330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).