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

C22H27BrN4O — CID 10433498

IUPAC[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol
SMILESCc1nc(N2CCCC(CO)C2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1
InChIInChI=1S/C22H27BrN4O/c1-13-8-18(23)9-14(2)20(13)27-10-15(3)19-21(24-16(4)25-22(19)27)26-7-5-6-17(11-26)12-28/h8-10,17,28H,5-7,11-12H2,1-4H3
InChIKeyUHZSPCBLYKKNFJ-UHFFFAOYSA-N
MW443.39 g/mol
LogP4.63
Rot. Bonds3

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

[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol (PubChem CID 10433498) has the molecular formula C22H27BrN4O and a molecular weight of 443.39 g/mol. Its IUPAC name is [1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol
PubChem CID10433498
Molecular FormulaC22H27BrN4O
Molecular Weight443.39 g/mol
Exact Mass442.14
IUPAC Name[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol
SMILESCc1nc(N2CCCC(CO)C2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1
InChIInChI=1S/C22H27BrN4O/c1-13-8-18(23)9-14(2)20(13)27-10-15(3)19-21(24-16(4)25-22(19)27)26-7-5-6-17(11-26)12-28/h8-10,17,28H,5-7,11-12H2,1-4H3
InChIKeyUHZSPCBLYKKNFJ-UHFFFAOYSA-N
XLogP4.63
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol?
The IUPAC name of [1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol (CID 10433498) is [1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol is Cc1nc(N2CCCC(CO)C2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1.
What is the InChIKey of [1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol?
The InChIKey is UHZSPCBLYKKNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O/c1-13-8-18(23)9-14(2)20(13)27-10-15(3)19-21(24-16(4)25-22(19)27)26-7-5-6-17(11-26)12-28/h8-10,17,28H,5-7,11-12H2,1-4H3.
What are the key properties of [1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol?
[1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol has a molecular weight of 443.39 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 10433498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).