2-chloro-N-[[2-[3-(cyclopropylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine

C21H23ClN8 — CID 170163307

IUPAC2-chloro-N-[[2-[3-(cyclopropylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3ccccc3-n3ccc(NC4CC4)n3)nc(Cl)nc21
InChIInChI=1S/C21H23ClN8/c1-13(2)29-12-24-18-19(26-21(22)27-20(18)29)23-11-14-5-3-4-6-16(14)30-10-9-17(28-30)25-15-7-8-15/h3-6,9-10,12-13,15H,7-8,11H2,1-2H3,(H,25,28)(H,23,26,27)
InChIKeyONXNIZYMNUXIQD-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.43
Rot. Bonds7

About 2-chloro-N-[[2-[3-(cyclopropylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine

2-chloro-N-[[2-[3-(cyclopropylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine (PubChem CID 170163307) has the molecular formula C21H23ClN8 and a molecular weight of 422.92 g/mol. Its IUPAC name is 2-chloro-N-[[2-[3-(cyclopropylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[[2-[3-(cyclopropylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine
PubChem CID170163307
Molecular FormulaC21H23ClN8
Molecular Weight422.92 g/mol
Exact Mass422.17
IUPAC Name2-chloro-N-[[2-[3-(cyclopropylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3ccccc3-n3ccc(NC4CC4)n3)nc(Cl)nc21
InChIInChI=1S/C21H23ClN8/c1-13(2)29-12-24-18-19(26-21(22)27-20(18)29)23-11-14-5-3-4-6-16(14)30-10-9-17(28-30)25-15-7-8-15/h3-6,9-10,12-13,15H,7-8,11H2,1-2H3,(H,25,28)(H,23,26,27)
InChIKeyONXNIZYMNUXIQD-UHFFFAOYSA-N
XLogP4.43
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[2-[3-(cyclopropylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-chloro-N-[[2-[3-(cyclopropylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine (CID 170163307) is 2-chloro-N-[[2-[3-(cyclopropylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-chloro-N-[[2-[3-(cyclopropylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-chloro-N-[[2-[3-(cyclopropylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(NCc3ccccc3-n3ccc(NC4CC4)n3)nc(Cl)nc21.
What is the InChIKey of 2-chloro-N-[[2-[3-(cyclopropylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine?
The InChIKey is ONXNIZYMNUXIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8/c1-13(2)29-12-24-18-19(26-21(22)27-20(18)29)23-11-14-5-3-4-6-16(14)30-10-9-17(28-30)25-15-7-8-15/h3-6,9-10,12-13,15H,7-8,11H2,1-2H3,(H,25,28)(H,23,26,27).
What are the key properties of 2-chloro-N-[[2-[3-(cyclopropylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine?
2-chloro-N-[[2-[3-(cyclopropylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine has a molecular weight of 422.92 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[2-[3-(cyclopropylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 170163307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).