N-(4-dipropylphosphorylphenyl)-2-propan-2-yl-7H-purin-6-amine

C20H28N5OP — CID 68920446

IUPACN-(4-dipropylphosphorylphenyl)-2-propan-2-yl-7H-purin-6-amine
SMILESCCCP(=O)(CCC)c1ccc(Nc2nc(C(C)C)nc3nc[nH]c23)cc1
InChIInChI=1S/C20H28N5OP/c1-5-11-27(26,12-6-2)16-9-7-15(8-10-16)23-20-17-19(22-13-21-17)24-18(25-20)14(3)4/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,21,22,23,24,25)
InChIKeyBZIRZRJWEPINQR-UHFFFAOYSA-N
MW385.45 g/mol
LogP5.03
Rot. Bonds8

About N-(4-dipropylphosphorylphenyl)-2-propan-2-yl-7H-purin-6-amine

N-(4-dipropylphosphorylphenyl)-2-propan-2-yl-7H-purin-6-amine (PubChem CID 68920446) has the molecular formula C20H28N5OP and a molecular weight of 385.45 g/mol. Its IUPAC name is N-(4-dipropylphosphorylphenyl)-2-propan-2-yl-7H-purin-6-amine.

Molecular Properties

Compound NameN-(4-dipropylphosphorylphenyl)-2-propan-2-yl-7H-purin-6-amine
PubChem CID68920446
Molecular FormulaC20H28N5OP
Molecular Weight385.45 g/mol
Exact Mass385.20
IUPAC NameN-(4-dipropylphosphorylphenyl)-2-propan-2-yl-7H-purin-6-amine
SMILESCCCP(=O)(CCC)c1ccc(Nc2nc(C(C)C)nc3nc[nH]c23)cc1
InChIInChI=1S/C20H28N5OP/c1-5-11-27(26,12-6-2)16-9-7-15(8-10-16)23-20-17-19(22-13-21-17)24-18(25-20)14(3)4/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,21,22,23,24,25)
InChIKeyBZIRZRJWEPINQR-UHFFFAOYSA-N
XLogP5.03
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-dipropylphosphorylphenyl)-2-propan-2-yl-7H-purin-6-amine?
The IUPAC name of N-(4-dipropylphosphorylphenyl)-2-propan-2-yl-7H-purin-6-amine (CID 68920446) is N-(4-dipropylphosphorylphenyl)-2-propan-2-yl-7H-purin-6-amine.
What is the SMILES notation for N-(4-dipropylphosphorylphenyl)-2-propan-2-yl-7H-purin-6-amine?
The canonical SMILES for N-(4-dipropylphosphorylphenyl)-2-propan-2-yl-7H-purin-6-amine is CCCP(=O)(CCC)c1ccc(Nc2nc(C(C)C)nc3nc[nH]c23)cc1.
What is the InChIKey of N-(4-dipropylphosphorylphenyl)-2-propan-2-yl-7H-purin-6-amine?
The InChIKey is BZIRZRJWEPINQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N5OP/c1-5-11-27(26,12-6-2)16-9-7-15(8-10-16)23-20-17-19(22-13-21-17)24-18(25-20)14(3)4/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,21,22,23,24,25).
What are the key properties of N-(4-dipropylphosphorylphenyl)-2-propan-2-yl-7H-purin-6-amine?
N-(4-dipropylphosphorylphenyl)-2-propan-2-yl-7H-purin-6-amine has a molecular weight of 385.45 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dipropylphosphorylphenyl)-2-propan-2-yl-7H-purin-6-amine is sourced from PubChem (CID 68920446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).