2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]ethanol;hydrochloride

C23H30BrClN4O — CID 67103768

IUPAC2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]ethanol;hydrochloride
SMILESCc1nc(N2CCC(CCO)CC2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1.Cl
InChIInChI=1S/C23H29BrN4O.ClH/c1-14-11-19(24)12-15(2)21(14)28-13-16(3)20-22(25-17(4)26-23(20)28)27-8-5-18(6-9-27)7-10-29;/h11-13,18,29H,5-10H2,1-4H3;1H
InChIKeyJZGDPFXUELLWKW-UHFFFAOYSA-N
MW493.88 g/mol
LogP5.44
Rot. Bonds4

About 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]ethanol;hydrochloride

2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]ethanol;hydrochloride (PubChem CID 67103768) has the molecular formula C23H30BrClN4O and a molecular weight of 493.88 g/mol. Its IUPAC name is 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]ethanol;hydrochloride
PubChem CID67103768
Molecular FormulaC23H30BrClN4O
Molecular Weight493.88 g/mol
Exact Mass492.13
IUPAC Name2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]ethanol;hydrochloride
SMILESCc1nc(N2CCC(CCO)CC2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1.Cl
InChIInChI=1S/C23H29BrN4O.ClH/c1-14-11-19(24)12-15(2)21(14)28-13-16(3)20-22(25-17(4)26-23(20)28)27-8-5-18(6-9-27)7-10-29;/h11-13,18,29H,5-10H2,1-4H3;1H
InChIKeyJZGDPFXUELLWKW-UHFFFAOYSA-N
XLogP5.44
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.88
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]ethanol;hydrochloride?
The IUPAC name of 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]ethanol;hydrochloride (CID 67103768) is 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]ethanol;hydrochloride.
What is the SMILES notation for 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]ethanol;hydrochloride?
The canonical SMILES for 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]ethanol;hydrochloride is Cc1nc(N2CCC(CCO)CC2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1.Cl.
What is the InChIKey of 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]ethanol;hydrochloride?
The InChIKey is JZGDPFXUELLWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN4O.ClH/c1-14-11-19(24)12-15(2)21(14)28-13-16(3)20-22(25-17(4)26-23(20)28)27-8-5-18(6-9-27)7-10-29;/h11-13,18,29H,5-10H2,1-4H3;1H.
What are the key properties of 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]ethanol;hydrochloride?
2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]ethanol;hydrochloride has a molecular weight of 493.88 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]ethanol;hydrochloride is sourced from PubChem (CID 67103768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).