[4-(7-methyl-2,4-dipyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl] hydrogen sulfate

C21H25N5O4S — CID 142646130

IUPAC[4-(7-methyl-2,4-dipyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl] hydrogen sulfate
SMILESCn1c(-c2ccc(OS(=O)(=O)O)cc2)cc2c(N3CCCC3)nc(N3CCCC3)nc21
InChIInChI=1S/C21H25N5O4S/c1-24-18(15-6-8-16(9-7-15)30-31(27,28)29)14-17-19(24)22-21(26-12-4-5-13-26)23-20(17)25-10-2-3-11-25/h6-9,14H,2-5,10-13H2,1H3,(H,27,28,29)
InChIKeyGQEDRPVCDYQMEO-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.02
Rot. Bonds5

About [4-(7-methyl-2,4-dipyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl] hydrogen sulfate

[4-(7-methyl-2,4-dipyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl] hydrogen sulfate (PubChem CID 142646130) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is [4-(7-methyl-2,4-dipyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-(7-methyl-2,4-dipyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl] hydrogen sulfate
PubChem CID142646130
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name[4-(7-methyl-2,4-dipyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl] hydrogen sulfate
SMILESCn1c(-c2ccc(OS(=O)(=O)O)cc2)cc2c(N3CCCC3)nc(N3CCCC3)nc21
InChIInChI=1S/C21H25N5O4S/c1-24-18(15-6-8-16(9-7-15)30-31(27,28)29)14-17-19(24)22-21(26-12-4-5-13-26)23-20(17)25-10-2-3-11-25/h6-9,14H,2-5,10-13H2,1H3,(H,27,28,29)
InChIKeyGQEDRPVCDYQMEO-UHFFFAOYSA-N
XLogP3.02
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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)-N-(2H-tetrazol-5-yl)benzamide
CID 139683395
1-[2-(3,4-dihydroxypyrrolidin-1-yl)-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 67795133
2-[7-methyl-2,4-di(piperazin-1-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenol
CID 54094614
ethyl 9-methyl-2,4-dipyrrolidin-1-ylpyrimido[4,5-b]indole-6-carboxylate
CID 10644296
1-methyl-4-(4-methylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidine
CID 50795352
4-(azepan-1-yl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 91961000
6,7-dimethoxy-2-piperazin-1-yl-4-pyrrolidin-1-ylquinazoline
CID 137380754
(4-piperazin-1-yl-2,6-dipyrrolidin-1-ylpyrimidin-5-yl) 4-chlorobenzoate
CID 67922259
2-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-(4-methoxyphenyl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 140525703
[4-(2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl] 2,2-dimethylpropanoate
CID 21129799
1-methyl-6-(4-propylpiperazin-1-yl)-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidine
CID 50795404

Frequently Asked Questions

What is the IUPAC name of [4-(7-methyl-2,4-dipyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl] hydrogen sulfate?
The IUPAC name of [4-(7-methyl-2,4-dipyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl] hydrogen sulfate (CID 142646130) is [4-(7-methyl-2,4-dipyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl] hydrogen sulfate.
What is the SMILES notation for [4-(7-methyl-2,4-dipyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl] hydrogen sulfate?
The canonical SMILES for [4-(7-methyl-2,4-dipyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl] hydrogen sulfate is Cn1c(-c2ccc(OS(=O)(=O)O)cc2)cc2c(N3CCCC3)nc(N3CCCC3)nc21.
What is the InChIKey of [4-(7-methyl-2,4-dipyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl] hydrogen sulfate?
The InChIKey is GQEDRPVCDYQMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-24-18(15-6-8-16(9-7-15)30-31(27,28)29)14-17-19(24)22-21(26-12-4-5-13-26)23-20(17)25-10-2-3-11-25/h6-9,14H,2-5,10-13H2,1H3,(H,27,28,29).
What are the key properties of [4-(7-methyl-2,4-dipyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl] hydrogen sulfate?
[4-(7-methyl-2,4-dipyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl] hydrogen sulfate has a molecular weight of 443.53 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-methyl-2,4-dipyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl] hydrogen sulfate is sourced from PubChem (CID 142646130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).