N,N-dimethyl-1-[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(7H-purin-6-yl)piperidin-4-yl]methanamine

C23H28N8 — CID 24965357

IUPACN,N-dimethyl-1-[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(7H-purin-6-yl)piperidin-4-yl]methanamine
SMILESCN(C)CC1(c2cccc(-c3cnn(C)c3)c2)CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C23H28N8/c1-29(2)14-23(19-6-4-5-17(11-19)18-12-28-30(3)13-18)7-9-31(10-8-23)22-20-21(25-15-24-20)26-16-27-22/h4-6,11-13,15-16H,7-10,14H2,1-3H3,(H,24,25,26,27)
InChIKeyOJJNDGYDKBSTAL-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.85
Rot. Bonds5

About N,N-dimethyl-1-[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(7H-purin-6-yl)piperidin-4-yl]methanamine

N,N-dimethyl-1-[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(7H-purin-6-yl)piperidin-4-yl]methanamine (PubChem CID 24965357) has the molecular formula C23H28N8 and a molecular weight of 416.53 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(7H-purin-6-yl)piperidin-4-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(7H-purin-6-yl)piperidin-4-yl]methanamine
PubChem CID24965357
Molecular FormulaC23H28N8
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC NameN,N-dimethyl-1-[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(7H-purin-6-yl)piperidin-4-yl]methanamine
SMILESCN(C)CC1(c2cccc(-c3cnn(C)c3)c2)CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C23H28N8/c1-29(2)14-23(19-6-4-5-17(11-19)18-12-28-30(3)13-18)7-9-31(10-8-23)22-20-21(25-15-24-20)26-16-27-22/h4-6,11-13,15-16H,7-10,14H2,1-3H3,(H,24,25,26,27)
InChIKeyOJJNDGYDKBSTAL-UHFFFAOYSA-N
XLogP2.85
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(7H-purin-6-yl)piperidin-4-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(7H-purin-6-yl)piperidin-4-yl]methanamine (CID 24965357) is N,N-dimethyl-1-[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(7H-purin-6-yl)piperidin-4-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(7H-purin-6-yl)piperidin-4-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(7H-purin-6-yl)piperidin-4-yl]methanamine is CN(C)CC1(c2cccc(-c3cnn(C)c3)c2)CCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of N,N-dimethyl-1-[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(7H-purin-6-yl)piperidin-4-yl]methanamine?
The InChIKey is OJJNDGYDKBSTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8/c1-29(2)14-23(19-6-4-5-17(11-19)18-12-28-30(3)13-18)7-9-31(10-8-23)22-20-21(25-15-24-20)26-16-27-22/h4-6,11-13,15-16H,7-10,14H2,1-3H3,(H,24,25,26,27).
What are the key properties of N,N-dimethyl-1-[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(7H-purin-6-yl)piperidin-4-yl]methanamine?
N,N-dimethyl-1-[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(7H-purin-6-yl)piperidin-4-yl]methanamine has a molecular weight of 416.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-[3-(1-methylpyrazol-4-yl)phenyl]-1-(7H-purin-6-yl)piperidin-4-yl]methanamine is sourced from PubChem (CID 24965357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).