2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-methylpiperazin-1-yl)benzenesulfonyl chloride

C17H19ClN6O2S — CID 175600123

IUPAC2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-methylpiperazin-1-yl)benzenesulfonyl chloride
SMILESCN1CCN(c2ccc(-n3ccc4cnc(N)nc43)c(S(=O)(=O)Cl)c2)CC1
InChIInChI=1S/C17H19ClN6O2S/c1-22-6-8-23(9-7-22)13-2-3-14(15(10-13)27(18,25)26)24-5-4-12-11-20-17(19)21-16(12)24/h2-5,10-11H,6-9H2,1H3,(H2,19,20,21)
InChIKeyHFRKXCUYGYVZOL-UHFFFAOYSA-N
MW406.90 g/mol
LogP1.68
Rot. Bonds3

About 2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-methylpiperazin-1-yl)benzenesulfonyl chloride

2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-methylpiperazin-1-yl)benzenesulfonyl chloride (PubChem CID 175600123) has the molecular formula C17H19ClN6O2S and a molecular weight of 406.90 g/mol. Its IUPAC name is 2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-methylpiperazin-1-yl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-methylpiperazin-1-yl)benzenesulfonyl chloride
PubChem CID175600123
Molecular FormulaC17H19ClN6O2S
Molecular Weight406.90 g/mol
Exact Mass406.10
IUPAC Name2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-methylpiperazin-1-yl)benzenesulfonyl chloride
SMILESCN1CCN(c2ccc(-n3ccc4cnc(N)nc43)c(S(=O)(=O)Cl)c2)CC1
InChIInChI=1S/C17H19ClN6O2S/c1-22-6-8-23(9-7-22)13-2-3-14(15(10-13)27(18,25)26)24-5-4-12-11-20-17(19)21-16(12)24/h2-5,10-11H,6-9H2,1H3,(H2,19,20,21)
InChIKeyHFRKXCUYGYVZOL-UHFFFAOYSA-N
XLogP1.68
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646635
2-chloro-6-(4-methylpiperazin-1-yl)quinazoline;hydrochloride
CID 142636464
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 153465858
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 166090812
2-amino-N-methyl-4-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 80645856
5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline
CID 97046861
2,7-bis(4-methylpiperazin-1-yl)fluoren-9-one
CID 57403295
N-[3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465913
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 166090666
7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 89160292
7-(benzenesulfonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 171355489
2-ethyl-5-(4-methylpiperazin-1-yl)aniline
CID 39244247

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-methylpiperazin-1-yl)benzenesulfonyl chloride?
The IUPAC name of 2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-methylpiperazin-1-yl)benzenesulfonyl chloride (CID 175600123) is 2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-methylpiperazin-1-yl)benzenesulfonyl chloride.
What is the SMILES notation for 2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-methylpiperazin-1-yl)benzenesulfonyl chloride?
The canonical SMILES for 2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-methylpiperazin-1-yl)benzenesulfonyl chloride is CN1CCN(c2ccc(-n3ccc4cnc(N)nc43)c(S(=O)(=O)Cl)c2)CC1.
What is the InChIKey of 2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-methylpiperazin-1-yl)benzenesulfonyl chloride?
The InChIKey is HFRKXCUYGYVZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O2S/c1-22-6-8-23(9-7-22)13-2-3-14(15(10-13)27(18,25)26)24-5-4-12-11-20-17(19)21-16(12)24/h2-5,10-11H,6-9H2,1H3,(H2,19,20,21).
What are the key properties of 2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-methylpiperazin-1-yl)benzenesulfonyl chloride?
2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-methylpiperazin-1-yl)benzenesulfonyl chloride has a molecular weight of 406.90 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-methylpiperazin-1-yl)benzenesulfonyl chloride is sourced from PubChem (CID 175600123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).