6-amino-2-dimethylphosphoryl-9-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-7H-purin-8-one

C19H27N8O2P — CID 170722603

IUPAC6-amino-2-dimethylphosphoryl-9-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCP(C)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccc(NCCN4CCCC4)nc3)c2n1
InChIInChI=1S/C19H27N8O2P/c1-30(2,29)18-24-16(20)15-17(25-18)27(19(28)23-15)12-13-5-6-14(22-11-13)21-7-10-26-8-3-4-9-26/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,21,22)(H,23,28)(H2,20,24,25)
InChIKeyAYXWQTRHEXUBCL-UHFFFAOYSA-N
MW430.45 g/mol
LogP0.90
Rot. Bonds7

About 6-amino-2-dimethylphosphoryl-9-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-7H-purin-8-one

6-amino-2-dimethylphosphoryl-9-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 170722603) has the molecular formula C19H27N8O2P and a molecular weight of 430.45 g/mol. Its IUPAC name is 6-amino-2-dimethylphosphoryl-9-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-dimethylphosphoryl-9-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID170722603
Molecular FormulaC19H27N8O2P
Molecular Weight430.45 g/mol
Exact Mass430.20
IUPAC Name6-amino-2-dimethylphosphoryl-9-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCP(C)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccc(NCCN4CCCC4)nc3)c2n1
InChIInChI=1S/C19H27N8O2P/c1-30(2,29)18-24-16(20)15-17(25-18)27(19(28)23-15)12-13-5-6-14(22-11-13)21-7-10-26-8-3-4-9-26/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,21,22)(H,23,28)(H2,20,24,25)
InChIKeyAYXWQTRHEXUBCL-UHFFFAOYSA-N
XLogP0.90
TPSA134.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-amino-2-dimethylphosphoryl-9-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-7H-purin-8-one with MolForge

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Related Compounds

6-amino-9-[(6-chloro-3-pyridinyl)methyl]-2-dimethylphosphoryl-7H-purin-8-one
CID 170722671
6-amino-9-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl]-2-dimethylphosphoryl-7H-purin-8-one
CID 170722632
4-amino-1-[[6-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylamino]-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
CID 153401706
4-amino-6-methyl-1-[[6-(2-piperidin-1-ylethylamino)-3-pyridinyl]methyl]-3H-pyrrolo[3,2-c]pyridin-2-one
CID 157480223
6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 59281104
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one
CID 174423329
6-amino-9-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-7H-purin-8-one
CID 159958552
4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 146308283
6-amino-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylsulfanyloxy)-7H-purin-8-one
CID 175036107
6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one
CID 159583005
4-amino-1-[[6-(cyclopropylmethylamino)-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
CID 70689851

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-dimethylphosphoryl-9-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-dimethylphosphoryl-9-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-7H-purin-8-one (CID 170722603) is 6-amino-2-dimethylphosphoryl-9-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-dimethylphosphoryl-9-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-dimethylphosphoryl-9-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-7H-purin-8-one is CP(C)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccc(NCCN4CCCC4)nc3)c2n1.
What is the InChIKey of 6-amino-2-dimethylphosphoryl-9-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is AYXWQTRHEXUBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N8O2P/c1-30(2,29)18-24-16(20)15-17(25-18)27(19(28)23-15)12-13-5-6-14(22-11-13)21-7-10-26-8-3-4-9-26/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,21,22)(H,23,28)(H2,20,24,25).
What are the key properties of 6-amino-2-dimethylphosphoryl-9-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-dimethylphosphoryl-9-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 430.45 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-dimethylphosphoryl-9-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 170722603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).