N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-7H-purin-6-amine

C21H27ClN6O2 — CID 67147353

IUPACN-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-7H-purin-6-amine
SMILESCCOc1cc(CN2CCC(Nc3ncnc4nc[nH]c34)CC2)cc(OCC)c1Cl
InChIInChI=1S/C21H27ClN6O2/c1-3-29-16-9-14(10-17(18(16)22)30-4-2)11-28-7-5-15(6-8-28)27-21-19-20(24-12-23-19)25-13-26-21/h9-10,12-13,15H,3-8,11H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyZZIXBQKLJOZBJQ-UHFFFAOYSA-N
MW430.94 g/mol
LogP3.88
Rot. Bonds8

About N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-7H-purin-6-amine

N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-7H-purin-6-amine (PubChem CID 67147353) has the molecular formula C21H27ClN6O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-7H-purin-6-amine
PubChem CID67147353
Molecular FormulaC21H27ClN6O2
Molecular Weight430.94 g/mol
Exact Mass430.19
IUPAC NameN-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-7H-purin-6-amine
SMILESCCOc1cc(CN2CCC(Nc3ncnc4nc[nH]c34)CC2)cc(OCC)c1Cl
InChIInChI=1S/C21H27ClN6O2/c1-3-29-16-9-14(10-17(18(16)22)30-4-2)11-28-7-5-15(6-8-28)27-21-19-20(24-12-23-19)25-13-26-21/h9-10,12-13,15H,3-8,11H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyZZIXBQKLJOZBJQ-UHFFFAOYSA-N
XLogP3.88
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-7H-purin-6-amine?
The IUPAC name of N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-7H-purin-6-amine (CID 67147353) is N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-7H-purin-6-amine is CCOc1cc(CN2CCC(Nc3ncnc4nc[nH]c34)CC2)cc(OCC)c1Cl.
What is the InChIKey of N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-7H-purin-6-amine?
The InChIKey is ZZIXBQKLJOZBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O2/c1-3-29-16-9-14(10-17(18(16)22)30-4-2)11-28-7-5-15(6-8-28)27-21-19-20(24-12-23-19)25-13-26-21/h9-10,12-13,15H,3-8,11H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-7H-purin-6-amine?
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-7H-purin-6-amine has a molecular weight of 430.94 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-7H-purin-6-amine is sourced from PubChem (CID 67147353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).