N-[[2-(3-tert-butylpyrazol-1-yl)-3-pyridinyl]methyl]-2-chloro-9-propan-2-ylpurin-6-amine

C21H25ClN8 — CID 175875621

IUPACN-[[2-(3-tert-butylpyrazol-1-yl)-3-pyridinyl]methyl]-2-chloro-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3cccnc3-n3ccc(C(C)(C)C)n3)nc(Cl)nc21
InChIInChI=1S/C21H25ClN8/c1-13(2)29-12-25-16-17(26-20(22)27-19(16)29)24-11-14-7-6-9-23-18(14)30-10-8-15(28-30)21(3,4)5/h6-10,12-13H,11H2,1-5H3,(H,24,26,27)
InChIKeyFIPIXDUOSLJXKU-UHFFFAOYSA-N
MW424.94 g/mol
LogP4.55
Rot. Bonds5

About N-[[2-(3-tert-butylpyrazol-1-yl)-3-pyridinyl]methyl]-2-chloro-9-propan-2-ylpurin-6-amine

N-[[2-(3-tert-butylpyrazol-1-yl)-3-pyridinyl]methyl]-2-chloro-9-propan-2-ylpurin-6-amine (PubChem CID 175875621) has the molecular formula C21H25ClN8 and a molecular weight of 424.94 g/mol. Its IUPAC name is N-[[2-(3-tert-butylpyrazol-1-yl)-3-pyridinyl]methyl]-2-chloro-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound NameN-[[2-(3-tert-butylpyrazol-1-yl)-3-pyridinyl]methyl]-2-chloro-9-propan-2-ylpurin-6-amine
PubChem CID175875621
Molecular FormulaC21H25ClN8
Molecular Weight424.94 g/mol
Exact Mass424.19
IUPAC NameN-[[2-(3-tert-butylpyrazol-1-yl)-3-pyridinyl]methyl]-2-chloro-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3cccnc3-n3ccc(C(C)(C)C)n3)nc(Cl)nc21
InChIInChI=1S/C21H25ClN8/c1-13(2)29-12-25-16-17(26-20(22)27-19(16)29)24-11-14-7-6-9-23-18(14)30-10-8-15(28-30)21(3,4)5/h6-10,12-13H,11H2,1-5H3,(H,24,26,27)
InChIKeyFIPIXDUOSLJXKU-UHFFFAOYSA-N
XLogP4.55
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-tert-butylpyrazol-1-yl)-3-pyridinyl]methyl]-2-chloro-9-propan-2-ylpurin-6-amine?
The IUPAC name of N-[[2-(3-tert-butylpyrazol-1-yl)-3-pyridinyl]methyl]-2-chloro-9-propan-2-ylpurin-6-amine (CID 175875621) is N-[[2-(3-tert-butylpyrazol-1-yl)-3-pyridinyl]methyl]-2-chloro-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for N-[[2-(3-tert-butylpyrazol-1-yl)-3-pyridinyl]methyl]-2-chloro-9-propan-2-ylpurin-6-amine?
The canonical SMILES for N-[[2-(3-tert-butylpyrazol-1-yl)-3-pyridinyl]methyl]-2-chloro-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(NCc3cccnc3-n3ccc(C(C)(C)C)n3)nc(Cl)nc21.
What is the InChIKey of N-[[2-(3-tert-butylpyrazol-1-yl)-3-pyridinyl]methyl]-2-chloro-9-propan-2-ylpurin-6-amine?
The InChIKey is FIPIXDUOSLJXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN8/c1-13(2)29-12-25-16-17(26-20(22)27-19(16)29)24-11-14-7-6-9-23-18(14)30-10-8-15(28-30)21(3,4)5/h6-10,12-13H,11H2,1-5H3,(H,24,26,27).
What are the key properties of N-[[2-(3-tert-butylpyrazol-1-yl)-3-pyridinyl]methyl]-2-chloro-9-propan-2-ylpurin-6-amine?
N-[[2-(3-tert-butylpyrazol-1-yl)-3-pyridinyl]methyl]-2-chloro-9-propan-2-ylpurin-6-amine has a molecular weight of 424.94 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-tert-butylpyrazol-1-yl)-3-pyridinyl]methyl]-2-chloro-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 175875621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).