N-[4-[3-[3-(4-acetylpiperazin-1-yl)phenyl]-7-aminopyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chloro-N-methylbenzenesulfonamide

C31H30ClN7O3S — CID 59176658

IUPACN-[4-[3-[3-(4-acetylpiperazin-1-yl)phenyl]-7-aminopyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chloro-N-methylbenzenesulfonamide
SMILESCC(=O)N1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(N(C)S(=O)(=O)c6ccccc6Cl)cc5)cnc34)c2)CC1
InChIInChI=1S/C31H30ClN7O3S/c1-21(40)37-14-16-38(17-15-37)25-7-5-6-23(18-25)27-20-35-39-30(33)26(19-34-31(27)39)22-10-12-24(13-11-22)36(2)43(41,42)29-9-4-3-8-28(29)32/h3-13,18-20H,14-17,33H2,1-2H3
InChIKeyAHWPVGSIPKYGGN-UHFFFAOYSA-N
MW616.15 g/mol
LogP4.79
Rot. Bonds6

About N-[4-[3-[3-(4-acetylpiperazin-1-yl)phenyl]-7-aminopyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chloro-N-methylbenzenesulfonamide

N-[4-[3-[3-(4-acetylpiperazin-1-yl)phenyl]-7-aminopyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chloro-N-methylbenzenesulfonamide (PubChem CID 59176658) has the molecular formula C31H30ClN7O3S and a molecular weight of 616.15 g/mol. Its IUPAC name is N-[4-[3-[3-(4-acetylpiperazin-1-yl)phenyl]-7-aminopyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chloro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[3-(4-acetylpiperazin-1-yl)phenyl]-7-aminopyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chloro-N-methylbenzenesulfonamide
PubChem CID59176658
Molecular FormulaC31H30ClN7O3S
Molecular Weight616.15 g/mol
Exact Mass615.18
IUPAC NameN-[4-[3-[3-(4-acetylpiperazin-1-yl)phenyl]-7-aminopyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chloro-N-methylbenzenesulfonamide
SMILESCC(=O)N1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(N(C)S(=O)(=O)c6ccccc6Cl)cc5)cnc34)c2)CC1
InChIInChI=1S/C31H30ClN7O3S/c1-21(40)37-14-16-38(17-15-37)25-7-5-6-23(18-25)27-20-35-39-30(33)26(19-34-31(27)39)22-10-12-24(13-11-22)36(2)43(41,42)29-9-4-3-8-28(29)32/h3-13,18-20H,14-17,33H2,1-2H3
InChIKeyAHWPVGSIPKYGGN-UHFFFAOYSA-N
XLogP4.79
TPSA117.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.15
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3-(4-acetylpiperazin-1-yl)phenyl]-7-aminopyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chloro-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-[3-[3-(4-acetylpiperazin-1-yl)phenyl]-7-aminopyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chloro-N-methylbenzenesulfonamide (CID 59176658) is N-[4-[3-[3-(4-acetylpiperazin-1-yl)phenyl]-7-aminopyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chloro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[3-[3-(4-acetylpiperazin-1-yl)phenyl]-7-aminopyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chloro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[3-[3-(4-acetylpiperazin-1-yl)phenyl]-7-aminopyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chloro-N-methylbenzenesulfonamide is CC(=O)N1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(N(C)S(=O)(=O)c6ccccc6Cl)cc5)cnc34)c2)CC1.
What is the InChIKey of N-[4-[3-[3-(4-acetylpiperazin-1-yl)phenyl]-7-aminopyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chloro-N-methylbenzenesulfonamide?
The InChIKey is AHWPVGSIPKYGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN7O3S/c1-21(40)37-14-16-38(17-15-37)25-7-5-6-23(18-25)27-20-35-39-30(33)26(19-34-31(27)39)22-10-12-24(13-11-22)36(2)43(41,42)29-9-4-3-8-28(29)32/h3-13,18-20H,14-17,33H2,1-2H3.
What are the key properties of N-[4-[3-[3-(4-acetylpiperazin-1-yl)phenyl]-7-aminopyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chloro-N-methylbenzenesulfonamide?
N-[4-[3-[3-(4-acetylpiperazin-1-yl)phenyl]-7-aminopyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chloro-N-methylbenzenesulfonamide has a molecular weight of 616.15 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[3-(4-acetylpiperazin-1-yl)phenyl]-7-aminopyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chloro-N-methylbenzenesulfonamide is sourced from PubChem (CID 59176658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).