[4-amino-5-(5-bromo-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-phenylmethanone

C18H12BrN5O — CID 73294488

IUPAC[4-amino-5-(5-bromo-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-phenylmethanone
SMILESNc1ncnc2[nH]c(C(=O)c3ccccc3)c(-c3cncc(Br)c3)c12
InChIInChI=1S/C18H12BrN5O/c19-12-6-11(7-21-8-12)13-14-17(20)22-9-23-18(14)24-15(13)16(25)10-4-2-1-3-5-10/h1-9H,(H3,20,22,23,24)
InChIKeyLEWDAXODQQCFOI-UHFFFAOYSA-N
MW394.23 g/mol
LogP3.60
Rot. Bonds3

About [4-amino-5-(5-bromo-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-phenylmethanone

[4-amino-5-(5-bromo-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-phenylmethanone (PubChem CID 73294488) has the molecular formula C18H12BrN5O and a molecular weight of 394.23 g/mol. Its IUPAC name is [4-amino-5-(5-bromo-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-amino-5-(5-bromo-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-phenylmethanone
PubChem CID73294488
Molecular FormulaC18H12BrN5O
Molecular Weight394.23 g/mol
Exact Mass393.02
IUPAC Name[4-amino-5-(5-bromo-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-phenylmethanone
SMILESNc1ncnc2[nH]c(C(=O)c3ccccc3)c(-c3cncc(Br)c3)c12
InChIInChI=1S/C18H12BrN5O/c19-12-6-11(7-21-8-12)13-14-17(20)22-9-23-18(14)24-15(13)16(25)10-4-2-1-3-5-10/h1-9H,(H3,20,22,23,24)
InChIKeyLEWDAXODQQCFOI-UHFFFAOYSA-N
XLogP3.60
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-amino-5-(5-bromo-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-phenylmethanone?
The IUPAC name of [4-amino-5-(5-bromo-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-phenylmethanone (CID 73294488) is [4-amino-5-(5-bromo-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-phenylmethanone.
What is the SMILES notation for [4-amino-5-(5-bromo-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-phenylmethanone?
The canonical SMILES for [4-amino-5-(5-bromo-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-phenylmethanone is Nc1ncnc2[nH]c(C(=O)c3ccccc3)c(-c3cncc(Br)c3)c12.
What is the InChIKey of [4-amino-5-(5-bromo-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-phenylmethanone?
The InChIKey is LEWDAXODQQCFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN5O/c19-12-6-11(7-21-8-12)13-14-17(20)22-9-23-18(14)24-15(13)16(25)10-4-2-1-3-5-10/h1-9H,(H3,20,22,23,24).
What are the key properties of [4-amino-5-(5-bromo-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-phenylmethanone?
[4-amino-5-(5-bromo-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-phenylmethanone has a molecular weight of 394.23 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-5-(5-bromo-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-phenylmethanone is sourced from PubChem (CID 73294488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).