3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine

C11H8Cl2N6 — CID 139309077

IUPAC3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cncc2Cl)c2nc[nH]c12
InChIInChI=1S/C11H8Cl2N6/c12-7-1-15-2-8(13)6(7)3-19-5-18-10(14)9-11(19)17-4-16-9/h1-2,4-5,14H,3H2,(H,16,17)/b14-10-
InChIKeyBRQPDCLVZJDJDC-UVTDQMKNSA-N
MW295.13 g/mol
LogP1.99
Rot. Bonds2

About 3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine

3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine (PubChem CID 139309077) has the molecular formula C11H8Cl2N6 and a molecular weight of 295.13 g/mol. Its IUPAC name is 3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine
PubChem CID139309077
Molecular FormulaC11H8Cl2N6
Molecular Weight295.13 g/mol
Exact Mass294.02
IUPAC Name3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cncc2Cl)c2nc[nH]c12
InChIInChI=1S/C11H8Cl2N6/c12-7-1-15-2-8(13)6(7)3-19-5-18-10(14)9-11(19)17-4-16-9/h1-2,4-5,14H,3H2,(H,16,17)/b14-10-
InChIKeyBRQPDCLVZJDJDC-UVTDQMKNSA-N
XLogP1.99
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine?
The IUPAC name of 3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine (CID 139309077) is 3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine.
What is the SMILES notation for 3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine?
The canonical SMILES for 3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine is [H]/N=c1\ncn(Cc2c(Cl)cncc2Cl)c2nc[nH]c12.
What is the InChIKey of 3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine?
The InChIKey is BRQPDCLVZJDJDC-UVTDQMKNSA-N. The full InChI is InChI=1S/C11H8Cl2N6/c12-7-1-15-2-8(13)6(7)3-19-5-18-10(14)9-11(19)17-4-16-9/h1-2,4-5,14H,3H2,(H,16,17)/b14-10-.
What are the key properties of 3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine?
3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine has a molecular weight of 295.13 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine is sourced from PubChem (CID 139309077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).