7-[(6-bromo-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine

C15H15BrClN5O — CID 11234878

IUPAC7-[(6-bromo-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1c(C)c(Br)nc(Cn2ccc3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C15H15BrClN5O/c1-7-10(19-12(16)8(2)11(7)23-3)6-22-5-4-9-13(17)20-15(18)21-14(9)22/h4-5H,6H2,1-3H3,(H2,18,20,21)
InChIKeyKMORWASDKZQQJQ-UHFFFAOYSA-N
MW396.68 g/mol
LogP3.50
Rot. Bonds3

About 7-[(6-bromo-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine

7-[(6-bromo-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 11234878) has the molecular formula C15H15BrClN5O and a molecular weight of 396.68 g/mol. Its IUPAC name is 7-[(6-bromo-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[(6-bromo-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID11234878
Molecular FormulaC15H15BrClN5O
Molecular Weight396.68 g/mol
Exact Mass395.01
IUPAC Name7-[(6-bromo-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1c(C)c(Br)nc(Cn2ccc3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C15H15BrClN5O/c1-7-10(19-12(16)8(2)11(7)23-3)6-22-5-4-9-13(17)20-15(18)21-14(9)22/h4-5H,6H2,1-3H3,(H2,18,20,21)
InChIKeyKMORWASDKZQQJQ-UHFFFAOYSA-N
XLogP3.50
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.68
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(6-bromo-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-[(6-bromo-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine (CID 11234878) is 7-[(6-bromo-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[(6-bromo-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-[(6-bromo-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine is COc1c(C)c(Br)nc(Cn2ccc3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 7-[(6-bromo-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is KMORWASDKZQQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN5O/c1-7-10(19-12(16)8(2)11(7)23-3)6-22-5-4-9-13(17)20-15(18)21-14(9)22/h4-5H,6H2,1-3H3,(H2,18,20,21).
What are the key properties of 7-[(6-bromo-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine?
7-[(6-bromo-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 396.68 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-bromo-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 11234878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).