CID 58281343

C22H25BrN4 — CID 58281343

IUPAC—
SMILES[CH]C1CCN(c2nc(C)nc3c2c(C)cn3-c2c(C)cc(Br)cc2C)CC1
InChIInChI=1S/C22H25BrN4/c1-13-6-8-26(9-7-13)21-19-16(4)12-27(22(19)25-17(5)24-21)20-14(2)10-18(23)11-15(20)3/h1,10-13H,6-9H2,2-5H3
InChIKeyIHWZWKRASCNMAW-UHFFFAOYSA-N
MW425.37 g/mol
LogP5.34
Rot. Bonds2

About CID 58281343

CID 58281343 (PubChem CID 58281343) has the molecular formula C22H25BrN4 and a molecular weight of 425.37 g/mol.

Molecular Properties

Compound NameCID 58281343
PubChem CID58281343
Molecular FormulaC22H25BrN4
Molecular Weight425.37 g/mol
Exact Mass424.13
IUPAC Name—
SMILES[CH]C1CCN(c2nc(C)nc3c2c(C)cn3-c2c(C)cc(Br)cc2C)CC1
InChIInChI=1S/C22H25BrN4/c1-13-6-8-26(9-7-13)21-19-16(4)12-27(22(19)25-17(5)24-21)20-14(2)10-18(23)11-15(20)3/h1,10-13H,6-9H2,2-5H3
InChIKeyIHWZWKRASCNMAW-UHFFFAOYSA-N
XLogP5.34
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.37
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58281343?
The IUPAC name of CID 58281343 (CID 58281343) is not available.
What is the SMILES notation for CID 58281343?
The canonical SMILES for CID 58281343 is [CH]C1CCN(c2nc(C)nc3c2c(C)cn3-c2c(C)cc(Br)cc2C)CC1.
What is the InChIKey of CID 58281343?
The InChIKey is IHWZWKRASCNMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4/c1-13-6-8-26(9-7-13)21-19-16(4)12-27(22(19)25-17(5)24-21)20-14(2)10-18(23)11-15(20)3/h1,10-13H,6-9H2,2-5H3.
What are the key properties of CID 58281343?
CID 58281343 has a molecular weight of 425.37 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58281343 is sourced from PubChem (CID 58281343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).