7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloro-5-ethylpyrrolo[2,3-d]pyrimidin-2-amine

C16H17BrClN5 — CID 11406770

IUPAC7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloro-5-ethylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCc1cn(Cc2ncc(C)c(Br)c2C)c2nc(N)nc(Cl)c12
InChIInChI=1S/C16H17BrClN5/c1-4-10-6-23(15-12(10)14(18)21-16(19)22-15)7-11-9(3)13(17)8(2)5-20-11/h5-6H,4,7H2,1-3H3,(H2,19,21,22)
InChIKeyNERIPNWYZXCHIM-UHFFFAOYSA-N
MW394.70 g/mol
LogP4.05
Rot. Bonds3

About 7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloro-5-ethylpyrrolo[2,3-d]pyrimidin-2-amine

7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloro-5-ethylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 11406770) has the molecular formula C16H17BrClN5 and a molecular weight of 394.70 g/mol. Its IUPAC name is 7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloro-5-ethylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloro-5-ethylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID11406770
Molecular FormulaC16H17BrClN5
Molecular Weight394.70 g/mol
Exact Mass393.04
IUPAC Name7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloro-5-ethylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCc1cn(Cc2ncc(C)c(Br)c2C)c2nc(N)nc(Cl)c12
InChIInChI=1S/C16H17BrClN5/c1-4-10-6-23(15-12(10)14(18)21-16(19)22-15)7-11-9(3)13(17)8(2)5-20-11/h5-6H,4,7H2,1-3H3,(H2,19,21,22)
InChIKeyNERIPNWYZXCHIM-UHFFFAOYSA-N
XLogP4.05
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.70
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloro-5-ethylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloro-5-ethylpyrrolo[2,3-d]pyrimidin-2-amine (CID 11406770) is 7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloro-5-ethylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloro-5-ethylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloro-5-ethylpyrrolo[2,3-d]pyrimidin-2-amine is CCc1cn(Cc2ncc(C)c(Br)c2C)c2nc(N)nc(Cl)c12.
What is the InChIKey of 7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloro-5-ethylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is NERIPNWYZXCHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN5/c1-4-10-6-23(15-12(10)14(18)21-16(19)22-15)7-11-9(3)13(17)8(2)5-20-11/h5-6H,4,7H2,1-3H3,(H2,19,21,22).
What are the key properties of 7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloro-5-ethylpyrrolo[2,3-d]pyrimidin-2-amine?
7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloro-5-ethylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 394.70 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloro-5-ethylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 11406770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).