2-chloro-9-propan-2-yl-N-[[2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]purin-6-amine

C21H24ClN7 — CID 170164356

IUPAC2-chloro-9-propan-2-yl-N-[[2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]purin-6-amine
SMILESCC(C)c1ccn(-c2ccccc2CNc2nc(Cl)nc3c2ncn3C(C)C)n1
InChIInChI=1S/C21H24ClN7/c1-13(2)16-9-10-29(27-16)17-8-6-5-7-15(17)11-23-19-18-20(26-21(22)25-19)28(12-24-18)14(3)4/h5-10,12-14H,11H2,1-4H3,(H,23,25,26)
InChIKeyDJTKIPWQFIGSTD-UHFFFAOYSA-N
MW409.93 g/mol
LogP4.98
Rot. Bonds6

About 2-chloro-9-propan-2-yl-N-[[2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]purin-6-amine

2-chloro-9-propan-2-yl-N-[[2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]purin-6-amine (PubChem CID 170164356) has the molecular formula C21H24ClN7 and a molecular weight of 409.93 g/mol. Its IUPAC name is 2-chloro-9-propan-2-yl-N-[[2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-chloro-9-propan-2-yl-N-[[2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]purin-6-amine
PubChem CID170164356
Molecular FormulaC21H24ClN7
Molecular Weight409.93 g/mol
Exact Mass409.18
IUPAC Name2-chloro-9-propan-2-yl-N-[[2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]purin-6-amine
SMILESCC(C)c1ccn(-c2ccccc2CNc2nc(Cl)nc3c2ncn3C(C)C)n1
InChIInChI=1S/C21H24ClN7/c1-13(2)16-9-10-29(27-16)17-8-6-5-7-15(17)11-23-19-18-20(26-21(22)25-19)28(12-24-18)14(3)4/h5-10,12-14H,11H2,1-4H3,(H,23,25,26)
InChIKeyDJTKIPWQFIGSTD-UHFFFAOYSA-N
XLogP4.98
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.93
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-propan-2-yl-N-[[2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-chloro-9-propan-2-yl-N-[[2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]purin-6-amine (CID 170164356) is 2-chloro-9-propan-2-yl-N-[[2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-chloro-9-propan-2-yl-N-[[2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-chloro-9-propan-2-yl-N-[[2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]purin-6-amine is CC(C)c1ccn(-c2ccccc2CNc2nc(Cl)nc3c2ncn3C(C)C)n1.
What is the InChIKey of 2-chloro-9-propan-2-yl-N-[[2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]purin-6-amine?
The InChIKey is DJTKIPWQFIGSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7/c1-13(2)16-9-10-29(27-16)17-8-6-5-7-15(17)11-23-19-18-20(26-21(22)25-19)28(12-24-18)14(3)4/h5-10,12-14H,11H2,1-4H3,(H,23,25,26).
What are the key properties of 2-chloro-9-propan-2-yl-N-[[2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]purin-6-amine?
2-chloro-9-propan-2-yl-N-[[2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]purin-6-amine has a molecular weight of 409.93 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-propan-2-yl-N-[[2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 170164356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).