4-[7-methyl-2,4-di(piperazin-1-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenol;trihydrobromide

C21H30Br3N7O — CID 67811850

IUPAC4-[7-methyl-2,4-di(piperazin-1-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenol;trihydrobromide
SMILESBr.Br.Br.Cn1c(-c2ccc(O)cc2)cc2c(N3CCNCC3)nc(N3CCNCC3)nc21
InChIInChI=1S/C21H27N7O.3BrH/c1-26-18(15-2-4-16(29)5-3-15)14-17-19(26)24-21(28-12-8-23-9-13-28)25-20(17)27-10-6-22-7-11-27;;;/h2-5,14,22-23,29H,6-13H2,1H3;3*1H
InChIKeySSDCXEBXGJEFIF-UHFFFAOYSA-N
MW636.23 g/mol
LogP2.89
Rot. Bonds3

About 4-[7-methyl-2,4-di(piperazin-1-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenol;trihydrobromide

4-[7-methyl-2,4-di(piperazin-1-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenol;trihydrobromide (PubChem CID 67811850) has the molecular formula C21H30Br3N7O and a molecular weight of 636.23 g/mol. Its IUPAC name is 4-[7-methyl-2,4-di(piperazin-1-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenol;trihydrobromide.

Molecular Properties

Compound Name4-[7-methyl-2,4-di(piperazin-1-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenol;trihydrobromide
PubChem CID67811850
Molecular FormulaC21H30Br3N7O
Molecular Weight636.23 g/mol
Exact Mass633.01
IUPAC Name4-[7-methyl-2,4-di(piperazin-1-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenol;trihydrobromide
SMILESBr.Br.Br.Cn1c(-c2ccc(O)cc2)cc2c(N3CCNCC3)nc(N3CCNCC3)nc21
InChIInChI=1S/C21H27N7O.3BrH/c1-26-18(15-2-4-16(29)5-3-15)14-17-19(26)24-21(28-12-8-23-9-13-28)25-20(17)27-10-6-22-7-11-27;;;/h2-5,14,22-23,29H,6-13H2,1H3;3*1H
InChIKeySSDCXEBXGJEFIF-UHFFFAOYSA-N
XLogP2.89
TPSA81.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.23
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[7-methyl-2,4-di(piperazin-1-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenol
CID 54094614
4-(7-methyl-2,4-dipyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl)benzamide
CID 18981251
[4-(7-methyl-2,4-dipyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl] hydrogen sulfate
CID 142646130
1-[2-(3,4-dihydroxypyrrolidin-1-yl)-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 67795133
4-piperazin-1-ylphenol;dihydrobromide
CID 2723591
9-methyl-6-piperazin-1-yl-2-pyrrolidin-1-ylpurine
CID 15016744
6,7-dimethoxy-2-piperazin-1-yl-4-pyrrolidin-1-ylquinazoline
CID 137380754
4-methyl-2-piperazin-1-ylquinolin-7-ol
CID 136918047
(4-piperazin-1-yl-2,6-dipyrrolidin-1-ylpyrimidin-5-yl) 4-chlorobenzoate
CID 67922259
8-ethyl-6-[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-2-piperazin-1-ylpyrido[2,3-d]pyrimidin-5-one
CID 171905401
4-(4-fluorophenyl)-6-methyl-2-piperazin-1-ylpyrimidine
CID 95430396
4-[6-(6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]phenol;trihydrochloride
CID 159203040

Frequently Asked Questions

What is the IUPAC name of 4-[7-methyl-2,4-di(piperazin-1-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenol;trihydrobromide?
The IUPAC name of 4-[7-methyl-2,4-di(piperazin-1-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenol;trihydrobromide (CID 67811850) is 4-[7-methyl-2,4-di(piperazin-1-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenol;trihydrobromide.
What is the SMILES notation for 4-[7-methyl-2,4-di(piperazin-1-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenol;trihydrobromide?
The canonical SMILES for 4-[7-methyl-2,4-di(piperazin-1-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenol;trihydrobromide is Br.Br.Br.Cn1c(-c2ccc(O)cc2)cc2c(N3CCNCC3)nc(N3CCNCC3)nc21.
What is the InChIKey of 4-[7-methyl-2,4-di(piperazin-1-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenol;trihydrobromide?
The InChIKey is SSDCXEBXGJEFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O.3BrH/c1-26-18(15-2-4-16(29)5-3-15)14-17-19(26)24-21(28-12-8-23-9-13-28)25-20(17)27-10-6-22-7-11-27;;;/h2-5,14,22-23,29H,6-13H2,1H3;3*1H.
What are the key properties of 4-[7-methyl-2,4-di(piperazin-1-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenol;trihydrobromide?
4-[7-methyl-2,4-di(piperazin-1-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenol;trihydrobromide has a molecular weight of 636.23 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methyl-2,4-di(piperazin-1-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenol;trihydrobromide is sourced from PubChem (CID 67811850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).