N-[3-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide

C29H28ClN7O2S — CID 68706977

IUPACN-[3-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide
SMILESCN1CCN(c2cccc(-c3cnn4c(N)c(-c5cccc(NS(=O)(=O)c6ccccc6Cl)c5)cnc34)c2)CC1
InChIInChI=1S/C29H28ClN7O2S/c1-35-12-14-36(15-13-35)23-9-5-7-21(17-23)25-19-33-37-28(31)24(18-32-29(25)37)20-6-4-8-22(16-20)34-40(38,39)27-11-3-2-10-26(27)30/h2-11,16-19,34H,12-15,31H2,1H3
InChIKeyILJFHBDRBAOYSR-UHFFFAOYSA-N
MW574.11 g/mol
LogP4.85
Rot. Bonds6

About N-[3-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide

N-[3-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide (PubChem CID 68706977) has the molecular formula C29H28ClN7O2S and a molecular weight of 574.11 g/mol. Its IUPAC name is N-[3-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide
PubChem CID68706977
Molecular FormulaC29H28ClN7O2S
Molecular Weight574.11 g/mol
Exact Mass573.17
IUPAC NameN-[3-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide
SMILESCN1CCN(c2cccc(-c3cnn4c(N)c(-c5cccc(NS(=O)(=O)c6ccccc6Cl)c5)cnc34)c2)CC1
InChIInChI=1S/C29H28ClN7O2S/c1-35-12-14-36(15-13-35)23-9-5-7-21(17-23)25-19-33-37-28(31)24(18-32-29(25)37)20-6-4-8-22(16-20)34-40(38,39)27-11-3-2-10-26(27)30/h2-11,16-19,34H,12-15,31H2,1H3
InChIKeyILJFHBDRBAOYSR-UHFFFAOYSA-N
XLogP4.85
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.11
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[3-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide (CID 68706977) is N-[3-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[3-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[3-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide is CN1CCN(c2cccc(-c3cnn4c(N)c(-c5cccc(NS(=O)(=O)c6ccccc6Cl)c5)cnc34)c2)CC1.
What is the InChIKey of N-[3-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide?
The InChIKey is ILJFHBDRBAOYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN7O2S/c1-35-12-14-36(15-13-35)23-9-5-7-21(17-23)25-19-33-37-28(31)24(18-32-29(25)37)20-6-4-8-22(16-20)34-40(38,39)27-11-3-2-10-26(27)30/h2-11,16-19,34H,12-15,31H2,1H3.
What are the key properties of N-[3-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide?
N-[3-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide has a molecular weight of 574.11 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 68706977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).