7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide

C22H31N9O2 — CID 126580548

IUPAC7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide
SMILESCNC(=O)CCCCCCn1cnc2c(N3CCC(O)CC3)nc(-c3cnc(N)nc3)nc21
InChIInChI=1S/C22H31N9O2/c1-24-17(33)6-4-2-3-5-9-31-14-27-18-20(30-10-7-16(32)8-11-30)28-19(29-21(18)31)15-12-25-22(23)26-13-15/h12-14,16,32H,2-11H2,1H3,(H,24,33)(H2,23,25,26)
InChIKeyOSWKZINPRAIYAR-UHFFFAOYSA-N
MW453.55 g/mol
LogP1.52
Rot. Bonds9

About 7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide

7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide (PubChem CID 126580548) has the molecular formula C22H31N9O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide.

Molecular Properties

Compound Name7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide
PubChem CID126580548
Molecular FormulaC22H31N9O2
Molecular Weight453.55 g/mol
Exact Mass453.26
IUPAC Name7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide
SMILESCNC(=O)CCCCCCn1cnc2c(N3CCC(O)CC3)nc(-c3cnc(N)nc3)nc21
InChIInChI=1S/C22H31N9O2/c1-24-17(33)6-4-2-3-5-9-31-14-27-18-20(30-10-7-16(32)8-11-30)28-19(29-21(18)31)15-12-25-22(23)26-13-15/h12-14,16,32H,2-11H2,1H3,(H,24,33)(H2,23,25,26)
InChIKeyOSWKZINPRAIYAR-UHFFFAOYSA-N
XLogP1.52
TPSA147.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(2-aminopyrimidin-5-yl)-6-[4-(hydroxymethyl)piperidin-1-yl]purin-9-yl]-N-hydroxyheptanamide;7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;N-[8-(2,6-dipyrrolidin-1-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;7-[2-[3-(hydroxymethyl)phenyl]-6-[4-(hydroxymethyl)piperidin-1-yl]purin-9-yl]-N-methylheptanamide
CID 161183298
5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine
CID 66909825
7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one
CID 126580532
5-(9-ethyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 143903048
(E)-3-[4-[[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118374535
7-[2-(3-hydroxyphenyl)-6-(oxan-4-yl)purin-9-yl]-N-methylheptanamide
CID 126580594
7-(2,6-dipyrrolidin-1-ylpurin-9-yl)-N-hydroxyheptanamide
CID 118374559
1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one
CID 126580553
3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid
CID 66909826
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-N-methylpyrimidin-2-amine
CID 59333669
1-(2-chloro-9-ethylpurin-6-yl)piperidin-4-ol
CID 168921173

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide?
The IUPAC name of 7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide (CID 126580548) is 7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide.
What is the SMILES notation for 7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide?
The canonical SMILES for 7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide is CNC(=O)CCCCCCn1cnc2c(N3CCC(O)CC3)nc(-c3cnc(N)nc3)nc21.
What is the InChIKey of 7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide?
The InChIKey is OSWKZINPRAIYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N9O2/c1-24-17(33)6-4-2-3-5-9-31-14-27-18-20(30-10-7-16(32)8-11-30)28-19(29-21(18)31)15-12-25-22(23)26-13-15/h12-14,16,32H,2-11H2,1H3,(H,24,33)(H2,23,25,26).
What are the key properties of 7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide?
7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide has a molecular weight of 453.55 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide is sourced from PubChem (CID 126580548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).