N-[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-9-pentan-3-ylpurin-2-amine

C21H31N7 — CID 163629667

IUPACN-[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-9-pentan-3-ylpurin-2-amine
SMILESCCC(CC)n1cnc2cnc(NC3C=CC(N4CCN(C)CC4)=CC3)nc21
InChIInChI=1S/C21H31N7/c1-4-17(5-2)28-15-23-19-14-22-21(25-20(19)28)24-16-6-8-18(9-7-16)27-12-10-26(3)11-13-27/h6,8-9,14-17H,4-5,7,10-13H2,1-3H3,(H,22,24,25)
InChIKeyHUZQEIQFCPJJSY-UHFFFAOYSA-N
MW381.53 g/mol
LogP3.06
Rot. Bonds6

About N-[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-9-pentan-3-ylpurin-2-amine

N-[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-9-pentan-3-ylpurin-2-amine (PubChem CID 163629667) has the molecular formula C21H31N7 and a molecular weight of 381.53 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-9-pentan-3-ylpurin-2-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-9-pentan-3-ylpurin-2-amine
PubChem CID163629667
Molecular FormulaC21H31N7
Molecular Weight381.53 g/mol
Exact Mass381.26
IUPAC NameN-[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-9-pentan-3-ylpurin-2-amine
SMILESCCC(CC)n1cnc2cnc(NC3C=CC(N4CCN(C)CC4)=CC3)nc21
InChIInChI=1S/C21H31N7/c1-4-17(5-2)28-15-23-19-14-22-21(25-20(19)28)24-16-6-8-18(9-7-16)27-12-10-26(3)11-13-27/h6,8-9,14-17H,4-5,7,10-13H2,1-3H3,(H,22,24,25)
InChIKeyHUZQEIQFCPJJSY-UHFFFAOYSA-N
XLogP3.06
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-9-pentan-3-ylpurin-2-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-9-pentan-3-ylpurin-2-amine (CID 163629667) is N-[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-9-pentan-3-ylpurin-2-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-9-pentan-3-ylpurin-2-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-9-pentan-3-ylpurin-2-amine is CCC(CC)n1cnc2cnc(NC3C=CC(N4CCN(C)CC4)=CC3)nc21.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-9-pentan-3-ylpurin-2-amine?
The InChIKey is HUZQEIQFCPJJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7/c1-4-17(5-2)28-15-23-19-14-22-21(25-20(19)28)24-16-6-8-18(9-7-16)27-12-10-26(3)11-13-27/h6,8-9,14-17H,4-5,7,10-13H2,1-3H3,(H,22,24,25).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-9-pentan-3-ylpurin-2-amine?
N-[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-9-pentan-3-ylpurin-2-amine has a molecular weight of 381.53 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]-9-pentan-3-ylpurin-2-amine is sourced from PubChem (CID 163629667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).