4-N-heptan-4-yl-6-N-(1-methylpiperidin-4-yl)-2-N-(3-phosphanyl-4-propylphenyl)-1,3,5-triazine-2,4,6-triamine

C25H42N7P — CID 142961128

IUPAC4-N-heptan-4-yl-6-N-(1-methylpiperidin-4-yl)-2-N-(3-phosphanyl-4-propylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCc1ccc(Nc2nc(NC(CCC)CCC)nc(NC3CCN(C)CC3)n2)cc1P
InChIInChI=1S/C25H42N7P/c1-5-8-18-11-12-21(17-22(18)33)28-25-30-23(26-19(9-6-2)10-7-3)29-24(31-25)27-20-13-15-32(4)16-14-20/h11-12,17,19-20H,5-10,13-16,33H2,1-4H3,(H3,26,27,28,29,30,31)
InChIKeyZBIRUUCCMFYSKT-UHFFFAOYSA-N
MW471.63 g/mol
LogP4.95
Rot. Bonds12

About 4-N-heptan-4-yl-6-N-(1-methylpiperidin-4-yl)-2-N-(3-phosphanyl-4-propylphenyl)-1,3,5-triazine-2,4,6-triamine

4-N-heptan-4-yl-6-N-(1-methylpiperidin-4-yl)-2-N-(3-phosphanyl-4-propylphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 142961128) has the molecular formula C25H42N7P and a molecular weight of 471.63 g/mol. Its IUPAC name is 4-N-heptan-4-yl-6-N-(1-methylpiperidin-4-yl)-2-N-(3-phosphanyl-4-propylphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-heptan-4-yl-6-N-(1-methylpiperidin-4-yl)-2-N-(3-phosphanyl-4-propylphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID142961128
Molecular FormulaC25H42N7P
Molecular Weight471.63 g/mol
Exact Mass471.32
IUPAC Name4-N-heptan-4-yl-6-N-(1-methylpiperidin-4-yl)-2-N-(3-phosphanyl-4-propylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCc1ccc(Nc2nc(NC(CCC)CCC)nc(NC3CCN(C)CC3)n2)cc1P
InChIInChI=1S/C25H42N7P/c1-5-8-18-11-12-21(17-22(18)33)28-25-30-23(26-19(9-6-2)10-7-3)29-24(31-25)27-20-13-15-32(4)16-14-20/h11-12,17,19-20H,5-10,13-16,33H2,1-4H3,(H3,26,27,28,29,30,31)
InChIKeyZBIRUUCCMFYSKT-UHFFFAOYSA-N
XLogP4.95
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-heptan-4-yl-6-N-(1-methylpiperidin-4-yl)-2-N-(3-phosphanyl-4-propylphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-heptan-4-yl-6-N-(1-methylpiperidin-4-yl)-2-N-(3-phosphanyl-4-propylphenyl)-1,3,5-triazine-2,4,6-triamine (CID 142961128) is 4-N-heptan-4-yl-6-N-(1-methylpiperidin-4-yl)-2-N-(3-phosphanyl-4-propylphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-heptan-4-yl-6-N-(1-methylpiperidin-4-yl)-2-N-(3-phosphanyl-4-propylphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-heptan-4-yl-6-N-(1-methylpiperidin-4-yl)-2-N-(3-phosphanyl-4-propylphenyl)-1,3,5-triazine-2,4,6-triamine is CCCc1ccc(Nc2nc(NC(CCC)CCC)nc(NC3CCN(C)CC3)n2)cc1P.
What is the InChIKey of 4-N-heptan-4-yl-6-N-(1-methylpiperidin-4-yl)-2-N-(3-phosphanyl-4-propylphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ZBIRUUCCMFYSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N7P/c1-5-8-18-11-12-21(17-22(18)33)28-25-30-23(26-19(9-6-2)10-7-3)29-24(31-25)27-20-13-15-32(4)16-14-20/h11-12,17,19-20H,5-10,13-16,33H2,1-4H3,(H3,26,27,28,29,30,31).
What are the key properties of 4-N-heptan-4-yl-6-N-(1-methylpiperidin-4-yl)-2-N-(3-phosphanyl-4-propylphenyl)-1,3,5-triazine-2,4,6-triamine?
4-N-heptan-4-yl-6-N-(1-methylpiperidin-4-yl)-2-N-(3-phosphanyl-4-propylphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 471.63 g/mol, XLogP of 4.95, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-heptan-4-yl-6-N-(1-methylpiperidin-4-yl)-2-N-(3-phosphanyl-4-propylphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 142961128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).