9-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-2-methylpurin-6-amine

C22H30BrN5 — CID 10837003

IUPAC9-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-2-methylpurin-6-amine
SMILESCCCCC(CC)Nc1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C22H30BrN5/c1-6-8-9-17(7-2)27-21-20-22(26-15(5)25-21)28(13-24-20)19-11-10-16(14(3)4)12-18(19)23/h10-14,17H,6-9H2,1-5H3,(H,25,26,27)
InChIKeyHSKXPCSIBAPTEP-UHFFFAOYSA-N
MW444.42 g/mol
LogP6.39
Rot. Bonds8

About 9-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-2-methylpurin-6-amine

9-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-2-methylpurin-6-amine (PubChem CID 10837003) has the molecular formula C22H30BrN5 and a molecular weight of 444.42 g/mol. Its IUPAC name is 9-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-2-methylpurin-6-amine.

Molecular Properties

Compound Name9-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-2-methylpurin-6-amine
PubChem CID10837003
Molecular FormulaC22H30BrN5
Molecular Weight444.42 g/mol
Exact Mass443.17
IUPAC Name9-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-2-methylpurin-6-amine
SMILESCCCCC(CC)Nc1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C22H30BrN5/c1-6-8-9-17(7-2)27-21-20-22(26-15(5)25-21)28(13-24-20)19-11-10-16(14(3)4)12-18(19)23/h10-14,17H,6-9H2,1-5H3,(H,25,26,27)
InChIKeyHSKXPCSIBAPTEP-UHFFFAOYSA-N
XLogP6.39
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.42
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-2-methylpurin-6-amine?
The IUPAC name of 9-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-2-methylpurin-6-amine (CID 10837003) is 9-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-2-methylpurin-6-amine.
What is the SMILES notation for 9-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-2-methylpurin-6-amine?
The canonical SMILES for 9-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-2-methylpurin-6-amine is CCCCC(CC)Nc1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br.
What is the InChIKey of 9-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-2-methylpurin-6-amine?
The InChIKey is HSKXPCSIBAPTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN5/c1-6-8-9-17(7-2)27-21-20-22(26-15(5)25-21)28(13-24-20)19-11-10-16(14(3)4)12-18(19)23/h10-14,17H,6-9H2,1-5H3,(H,25,26,27).
What are the key properties of 9-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-2-methylpurin-6-amine?
9-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-2-methylpurin-6-amine has a molecular weight of 444.42 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-bromo-4-propan-2-ylphenyl)-N-heptan-3-yl-2-methylpurin-6-amine is sourced from PubChem (CID 10837003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).