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

C11H8Br2N6 — CID 139308666

IUPAC3-[(3,5-dibromo-4-pyridinyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Br)cncc2Br)c2nc[nH]c12
InChIInChI=1S/C11H8Br2N6/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-
InChIKeyBYFHAVPWZCCQOV-UVTDQMKNSA-N
MW384.04 g/mol
LogP2.21
Rot. Bonds2

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

3-[(3,5-dibromo-4-pyridinyl)methyl]-7H-purin-6-imine (PubChem CID 139308666) has the molecular formula C11H8Br2N6 and a molecular weight of 384.04 g/mol. Its IUPAC name is 3-[(3,5-dibromo-4-pyridinyl)methyl]-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(3,5-dibromo-4-pyridinyl)methyl]-7H-purin-6-imine
PubChem CID139308666
Molecular FormulaC11H8Br2N6
Molecular Weight384.04 g/mol
Exact Mass381.92
IUPAC Name3-[(3,5-dibromo-4-pyridinyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Br)cncc2Br)c2nc[nH]c12
InChIInChI=1S/C11H8Br2N6/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-
InChIKeyBYFHAVPWZCCQOV-UVTDQMKNSA-N
XLogP2.21
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.04
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 44820543
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CID 44820554
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CID 3002123
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CID 135435064
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CID 11777735
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CID 45276257
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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-4-pyridinyl)methyl]-7H-purin-6-imine?
The IUPAC name of 3-[(3,5-dibromo-4-pyridinyl)methyl]-7H-purin-6-imine (CID 139308666) is 3-[(3,5-dibromo-4-pyridinyl)methyl]-7H-purin-6-imine.
What is the SMILES notation for 3-[(3,5-dibromo-4-pyridinyl)methyl]-7H-purin-6-imine?
The canonical SMILES for 3-[(3,5-dibromo-4-pyridinyl)methyl]-7H-purin-6-imine is [H]/N=c1\ncn(Cc2c(Br)cncc2Br)c2nc[nH]c12.
What is the InChIKey of 3-[(3,5-dibromo-4-pyridinyl)methyl]-7H-purin-6-imine?
The InChIKey is BYFHAVPWZCCQOV-UVTDQMKNSA-N. The full InChI is InChI=1S/C11H8Br2N6/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-dibromo-4-pyridinyl)methyl]-7H-purin-6-imine?
3-[(3,5-dibromo-4-pyridinyl)methyl]-7H-purin-6-imine has a molecular weight of 384.04 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-4-pyridinyl)methyl]-7H-purin-6-imine is sourced from PubChem (CID 139308666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).