[[(3R)-1-[3,7-dimethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]phosphonic acid

C22H27N8O5P — CID 163899924

IUPAC[[(3R)-1-[3,7-dimethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]phosphonic acid
SMILESCc1nc(Cn2c(=O)c3c(nc(N4CCC[C@@H](NP(=O)(O)O)C4)n3C)n(C)c2=O)nc2ccccc12
InChIInChI=1S/C22H27N8O5P/c1-13-15-8-4-5-9-16(15)24-17(23-13)12-30-20(31)18-19(28(3)22(30)32)25-21(27(18)2)29-10-6-7-14(11-29)26-36(33,34)35/h4-5,8-9,14H,6-7,10-12H2,1-3H3,(H3,26,33,34,35)/t14-/m1/s1
InChIKeyQIXIPXCYCNUIAK-CQSZACIVSA-N
MW514.48 g/mol
LogP0.38
Rot. Bonds5

About [[(3R)-1-[3,7-dimethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]phosphonic acid

[[(3R)-1-[3,7-dimethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]phosphonic acid (PubChem CID 163899924) has the molecular formula C22H27N8O5P and a molecular weight of 514.48 g/mol. Its IUPAC name is [[(3R)-1-[3,7-dimethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]phosphonic acid.

Molecular Properties

Compound Name[[(3R)-1-[3,7-dimethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]phosphonic acid
PubChem CID163899924
Molecular FormulaC22H27N8O5P
Molecular Weight514.48 g/mol
Exact Mass514.18
IUPAC Name[[(3R)-1-[3,7-dimethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]phosphonic acid
SMILESCc1nc(Cn2c(=O)c3c(nc(N4CCC[C@@H](NP(=O)(O)O)C4)n3C)n(C)c2=O)nc2ccccc12
InChIInChI=1S/C22H27N8O5P/c1-13-15-8-4-5-9-16(15)24-17(23-13)12-30-20(31)18-19(28(3)22(30)32)25-21(27(18)2)29-10-6-7-14(11-29)26-36(33,34)35/h4-5,8-9,14H,6-7,10-12H2,1-3H3,(H3,26,33,34,35)/t14-/m1/s1
InChIKeyQIXIPXCYCNUIAK-CQSZACIVSA-N
XLogP0.38
TPSA160.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 67155598
N-[(3S)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]acetamide
CID 118333487
8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-7-(3-oxobutyl)purine-2,6-dione
CID 175673492
7-(4-hydroxybut-2-ynyl)-8-[(3S)-3-hydroxypiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 138319972
acetic acid;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 46829580
7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-[3-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]piperidin-1-yl]purine-2,6-dione
CID 169447122
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;nitric acid
CID 46829548
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;4-methylbenzenesulfonic acid
CID 46829550
6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 70306169
7-but-2-ynyl-8-[3-[2,5-dioxo-3,4-bis[(Z)-prop-1-enyl]pyrrol-1-yl]piperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 134312199
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54750507
7-but-2-ynyl-3-methyl-8-[3-(5-methyl-1,3-dioxoisoindol-2-yl)piperidin-1-yl]-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 123314136

Frequently Asked Questions

What is the IUPAC name of [[(3R)-1-[3,7-dimethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]phosphonic acid?
The IUPAC name of [[(3R)-1-[3,7-dimethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]phosphonic acid (CID 163899924) is [[(3R)-1-[3,7-dimethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]phosphonic acid.
What is the SMILES notation for [[(3R)-1-[3,7-dimethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]phosphonic acid?
The canonical SMILES for [[(3R)-1-[3,7-dimethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]phosphonic acid is Cc1nc(Cn2c(=O)c3c(nc(N4CCC[C@@H](NP(=O)(O)O)C4)n3C)n(C)c2=O)nc2ccccc12.
What is the InChIKey of [[(3R)-1-[3,7-dimethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]phosphonic acid?
The InChIKey is QIXIPXCYCNUIAK-CQSZACIVSA-N. The full InChI is InChI=1S/C22H27N8O5P/c1-13-15-8-4-5-9-16(15)24-17(23-13)12-30-20(31)18-19(28(3)22(30)32)25-21(27(18)2)29-10-6-7-14(11-29)26-36(33,34)35/h4-5,8-9,14H,6-7,10-12H2,1-3H3,(H3,26,33,34,35)/t14-/m1/s1.
What are the key properties of [[(3R)-1-[3,7-dimethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]phosphonic acid?
[[(3R)-1-[3,7-dimethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]phosphonic acid has a molecular weight of 514.48 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R)-1-[3,7-dimethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]phosphonic acid is sourced from PubChem (CID 163899924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).