6-benzyl-2-N,4-N,7-N-tributyl-5-methylpyrido[2,3-d]pyrimidine-2,4,7-triamine;hydrochloride

C27H41ClN6 — CID 44532037

IUPAC6-benzyl-2-N,4-N,7-N-tributyl-5-methylpyrido[2,3-d]pyrimidine-2,4,7-triamine;hydrochloride
SMILESCCCCNc1nc(NCCCC)c2c(C)c(Cc3ccccc3)c(NCCCC)nc2n1.Cl
InChIInChI=1S/C27H40N6.ClH/c1-5-8-16-28-24-22(19-21-14-12-11-13-15-21)20(4)23-25(29-17-9-6-2)32-27(30-18-10-7-3)33-26(23)31-24;/h11-15H,5-10,16-19H2,1-4H3,(H3,28,29,30,31,32,33);1H
InChIKeyCJCJFSCBOPGCMS-UHFFFAOYSA-N
MW485.12 g/mol
LogP6.98
Rot. Bonds14

About 6-benzyl-2-N,4-N,7-N-tributyl-5-methylpyrido[2,3-d]pyrimidine-2,4,7-triamine;hydrochloride

6-benzyl-2-N,4-N,7-N-tributyl-5-methylpyrido[2,3-d]pyrimidine-2,4,7-triamine;hydrochloride (PubChem CID 44532037) has the molecular formula C27H41ClN6 and a molecular weight of 485.12 g/mol. Its IUPAC name is 6-benzyl-2-N,4-N,7-N-tributyl-5-methylpyrido[2,3-d]pyrimidine-2,4,7-triamine;hydrochloride.

Molecular Properties

Compound Name6-benzyl-2-N,4-N,7-N-tributyl-5-methylpyrido[2,3-d]pyrimidine-2,4,7-triamine;hydrochloride
PubChem CID44532037
Molecular FormulaC27H41ClN6
Molecular Weight485.12 g/mol
Exact Mass484.31
IUPAC Name6-benzyl-2-N,4-N,7-N-tributyl-5-methylpyrido[2,3-d]pyrimidine-2,4,7-triamine;hydrochloride
SMILESCCCCNc1nc(NCCCC)c2c(C)c(Cc3ccccc3)c(NCCCC)nc2n1.Cl
InChIInChI=1S/C27H40N6.ClH/c1-5-8-16-28-24-22(19-21-14-12-11-13-15-21)20(4)23-25(29-17-9-6-2)32-27(30-18-10-7-3)33-26(23)31-24;/h11-15H,5-10,16-19H2,1-4H3,(H3,28,29,30,31,32,33);1H
InChIKeyCJCJFSCBOPGCMS-UHFFFAOYSA-N
XLogP6.98
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.12
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 6-benzyl-2-N,4-N,7-N-tributyl-5-methylpyrido[2,3-d]pyrimidine-2,4,7-triamine;hydrochloride?
The IUPAC name of 6-benzyl-2-N,4-N,7-N-tributyl-5-methylpyrido[2,3-d]pyrimidine-2,4,7-triamine;hydrochloride (CID 44532037) is 6-benzyl-2-N,4-N,7-N-tributyl-5-methylpyrido[2,3-d]pyrimidine-2,4,7-triamine;hydrochloride.
What is the SMILES notation for 6-benzyl-2-N,4-N,7-N-tributyl-5-methylpyrido[2,3-d]pyrimidine-2,4,7-triamine;hydrochloride?
The canonical SMILES for 6-benzyl-2-N,4-N,7-N-tributyl-5-methylpyrido[2,3-d]pyrimidine-2,4,7-triamine;hydrochloride is CCCCNc1nc(NCCCC)c2c(C)c(Cc3ccccc3)c(NCCCC)nc2n1.Cl.
What is the InChIKey of 6-benzyl-2-N,4-N,7-N-tributyl-5-methylpyrido[2,3-d]pyrimidine-2,4,7-triamine;hydrochloride?
The InChIKey is CJCJFSCBOPGCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6.ClH/c1-5-8-16-28-24-22(19-21-14-12-11-13-15-21)20(4)23-25(29-17-9-6-2)32-27(30-18-10-7-3)33-26(23)31-24;/h11-15H,5-10,16-19H2,1-4H3,(H3,28,29,30,31,32,33);1H.
What are the key properties of 6-benzyl-2-N,4-N,7-N-tributyl-5-methylpyrido[2,3-d]pyrimidine-2,4,7-triamine;hydrochloride?
6-benzyl-2-N,4-N,7-N-tributyl-5-methylpyrido[2,3-d]pyrimidine-2,4,7-triamine;hydrochloride has a molecular weight of 485.12 g/mol, XLogP of 6.98, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-N,4-N,7-N-tributyl-5-methylpyrido[2,3-d]pyrimidine-2,4,7-triamine;hydrochloride is sourced from PubChem (CID 44532037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).