3-[(2,6-dichlorophenyl)methyl]-8-piperidin-4-yl-7H-purin-6-imine

C17H18Cl2N6 — CID 138740694

IUPAC3-[(2,6-dichlorophenyl)methyl]-8-piperidin-4-yl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(C3CCNCC3)[nH]c12
InChIInChI=1S/C17H18Cl2N6/c18-12-2-1-3-13(19)11(12)8-25-9-22-15(20)14-17(25)24-16(23-14)10-4-6-21-7-5-10/h1-3,9-10,20-21H,4-8H2,(H,23,24)/b20-15-
InChIKeyMPMBQCWVQKHDRG-HKWRFOASSA-N
MW377.28 g/mol
LogP3.06
Rot. Bonds3

About 3-[(2,6-dichlorophenyl)methyl]-8-piperidin-4-yl-7H-purin-6-imine

3-[(2,6-dichlorophenyl)methyl]-8-piperidin-4-yl-7H-purin-6-imine (PubChem CID 138740694) has the molecular formula C17H18Cl2N6 and a molecular weight of 377.28 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl]-8-piperidin-4-yl-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methyl]-8-piperidin-4-yl-7H-purin-6-imine
PubChem CID138740694
Molecular FormulaC17H18Cl2N6
Molecular Weight377.28 g/mol
Exact Mass376.10
IUPAC Name3-[(2,6-dichlorophenyl)methyl]-8-piperidin-4-yl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(C3CCNCC3)[nH]c12
InChIInChI=1S/C17H18Cl2N6/c18-12-2-1-3-13(19)11(12)8-25-9-22-15(20)14-17(25)24-16(23-14)10-4-6-21-7-5-10/h1-3,9-10,20-21H,4-8H2,(H,23,24)/b20-15-
InChIKeyMPMBQCWVQKHDRG-HKWRFOASSA-N
XLogP3.06
TPSA82.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

8-bromo-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
CID 138740716
3-[(2,6-dichlorophenyl)methyl]-8-methyl-7H-purin-6-imine
CID 138740655
3-[(3,5-dichloro-4-pyridinyl)methyl]-8-[(3R)-3-methylpiperidin-4-yl]-7H-purin-6-imine
CID 155461576
3-[(2,6-dichlorophenyl)methyl]-8-[(E)-2-(4-fluorophenyl)ethenyl]-7H-purin-6-imine
CID 139308665
3-[(2,6-dichlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-7H-purin-6-imine
CID 155229618
8-(1,3-benzothiazol-5-yl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
CID 138740709
3-[(2,6-dichlorophenyl)methyl]-8-(4-methoxy-3-pyridinyl)-7H-purin-6-imine
CID 138740748
8-(1H-benzimidazol-2-yl)-3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine
CID 155461590
3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-phenyl-7H-purin-6-imine
CID 155461531
8-bromo-3-[(4-fluorophenyl)methyl]-7H-purin-6-imine
CID 137076992
N-cyclopropyl-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
CID 138740717
1-[(2,6-dichlorophenyl)methyl]piperazine
CID 770796

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-8-piperidin-4-yl-7H-purin-6-imine?
The IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-8-piperidin-4-yl-7H-purin-6-imine (CID 138740694) is 3-[(2,6-dichlorophenyl)methyl]-8-piperidin-4-yl-7H-purin-6-imine.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methyl]-8-piperidin-4-yl-7H-purin-6-imine?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl]-8-piperidin-4-yl-7H-purin-6-imine is [H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(C3CCNCC3)[nH]c12.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methyl]-8-piperidin-4-yl-7H-purin-6-imine?
The InChIKey is MPMBQCWVQKHDRG-HKWRFOASSA-N. The full InChI is InChI=1S/C17H18Cl2N6/c18-12-2-1-3-13(19)11(12)8-25-9-22-15(20)14-17(25)24-16(23-14)10-4-6-21-7-5-10/h1-3,9-10,20-21H,4-8H2,(H,23,24)/b20-15-.
What are the key properties of 3-[(2,6-dichlorophenyl)methyl]-8-piperidin-4-yl-7H-purin-6-imine?
3-[(2,6-dichlorophenyl)methyl]-8-piperidin-4-yl-7H-purin-6-imine has a molecular weight of 377.28 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methyl]-8-piperidin-4-yl-7H-purin-6-imine is sourced from PubChem (CID 138740694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).