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

C62H60Cl2N14O6S2 — CID 158586580

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.CC(=O)N1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(N(C)S(=O)(=O)c6ccccc6Cl)cc5)cnc34)c2)CC1
InChIInChI=1S/2C31H30ClN7O3S/c2*1-21(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/h2*3-13,18-20H,14-17,33H2,1-2H3
InChIKeyHTXBWNKGVUTUNQ-UHFFFAOYSA-N
MW1232.29 g/mol
LogP9.59
Rot. Bonds12

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 158586580) has the molecular formula C62H60Cl2N14O6S2 and a molecular weight of 1232.29 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 CID158586580
Molecular FormulaC62H60Cl2N14O6S2
Molecular Weight1232.29 g/mol
Exact Mass1230.36
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.CC(=O)N1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(N(C)S(=O)(=O)c6ccccc6Cl)cc5)cnc34)c2)CC1
InChIInChI=1S/2C31H30ClN7O3S/c2*1-21(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/h2*3-13,18-20H,14-17,33H2,1-2H3
InChIKeyHTXBWNKGVUTUNQ-UHFFFAOYSA-N
XLogP9.59
TPSA234.28 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.29
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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Related Compounds

N-(4-(7-amino-3-(3-(4-methylpiperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-6-yl)phenyl)-2,3-dichlorobenzenesulfonamide
CID 46890918
N-[4-[3-amino-1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(3-ethylphenyl)cyclopentane-1-carboxamide;N-[4-(3-amino-1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-2,3-dichlorobenzenesulfonamide;N-[4-(3-amino-1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]pyridine-3-sulfonamide;N-[4-(3-amino-1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 161704840
N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2,5-dichlorobenzenesulfonamide
CID 24753073
N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2,6-dichlorobenzenesulfonamide
CID 24753162
N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide
CID 24753247
N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2,4-dichlorobenzenesulfonamide
CID 24753248
N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-methylphenyl]-2-chloro-4-fluorobenzenesulfonamide
CID 24754296
N-{4-[7-Amino-3-(3-dimethylamino-pyrrolidine-1-carbonyl)-pyrazolo[1,5-a]pyrimidin-6-yl]-phenyl}-2,3-dichloro-benzenesulfonamide
CID 16750533
N-[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chlorobenzenesulfonamide
CID 24856583
N-[4-[3-[3-(4-acetylpiperazin-1-yl)phenyl]-7-aminopyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2-chloro-N-methylbenzenesulfonamide
CID 59176658
N-(3-{7-amino-3-[3-(4-methyl-piperazin-1-yl)-phenyl]-pyrazolo[1,5-a]pyrimidin-6-yl}phenyl)-2-chloro-benzenesulfonamide
CID 68706977
N-[3-[1-(benzenesulfonyl)-4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]phenyl]acetamide
CID 68996939

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 158586580) 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.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 HTXBWNKGVUTUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H30ClN7O3S/c2*1-21(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/h2*3-13,18-20H,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 1232.29 g/mol, XLogP of 9.59, 12 rotatable bonds, 2 hydrogen bond donors, and 16 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 158586580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).