4-N-(1-methylsulfonyl-2H-indazol-1-ium-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C25H28N9O4S2+ — CID 123799178

IUPAC4-N-(1-methylsulfonyl-2H-indazol-1-ium-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc5c[nH][n+](S(C)(=O)=O)c5c4)c4cc[nH]c4n3)cc2)CC1
InChIInChI=1S/C25H27N9O4S2/c1-39(35,36)33-13-11-32(12-14-33)20-7-5-18(6-8-20)29-25-30-23-21(9-10-26-23)24(31-25)28-19-4-3-17-16-27-34(22(17)15-19)40(2,37)38/h3-10,15-16H,11-14H2,1-2H3,(H3,26,27,28,29,30,31)/p+1
InChIKeyKTRIUCGVQBNJLI-UHFFFAOYSA-O
MW582.69 g/mol
LogP2.10
Rot. Bonds7

About 4-N-(1-methylsulfonyl-2H-indazol-1-ium-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(1-methylsulfonyl-2H-indazol-1-ium-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 123799178) has the molecular formula C25H28N9O4S2+ and a molecular weight of 582.69 g/mol. Its IUPAC name is 4-N-(1-methylsulfonyl-2H-indazol-1-ium-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-methylsulfonyl-2H-indazol-1-ium-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID123799178
Molecular FormulaC25H28N9O4S2+
Molecular Weight582.69 g/mol
Exact Mass582.17
IUPAC Name4-N-(1-methylsulfonyl-2H-indazol-1-ium-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc5c[nH][n+](S(C)(=O)=O)c5c4)c4cc[nH]c4n3)cc2)CC1
InChIInChI=1S/C25H27N9O4S2/c1-39(35,36)33-13-11-32(12-14-33)20-7-5-18(6-8-20)29-25-30-23-21(9-10-26-23)24(31-25)28-19-4-3-17-16-27-34(22(17)15-19)40(2,37)38/h3-10,15-16H,11-14H2,1-2H3,(H3,26,27,28,29,30,31)/p+1
InChIKeyKTRIUCGVQBNJLI-UHFFFAOYSA-O
XLogP2.10
TPSA160.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.69
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-({4-[methyl(3-methyl-1H-indazol-6-yl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 21956341
N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
Pyrazolo[3,4-d]pyrimidine 16
CID 6539967
N~2~-(1,1-Dioxido-2,3-Dihydro-1,2-Benzothiazol-6-Yl)-5-Fluoro-N~4~-(1h-Indazol-4-Yl)-N~4~-Methylpyrimidine-2,4-Diamine
CID 15979351
US10485800, Cmpd ID FS
CID 54765268
N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-amine
CID 59473368
N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide
CID 138455164
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
(6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720614
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1H-pyrazole-4-sulfonamide
CID 127045770
N-[2-[[[3-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-indazol-5-yl]amino]methyl]phenyl]methanesulfonamide
CID 155543447
1-(1H-benzimidazol-4-yl)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
CID 10432939

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-methylsulfonyl-2H-indazol-1-ium-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1-methylsulfonyl-2H-indazol-1-ium-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 123799178) is 4-N-(1-methylsulfonyl-2H-indazol-1-ium-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1-methylsulfonyl-2H-indazol-1-ium-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1-methylsulfonyl-2H-indazol-1-ium-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CS(=O)(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc5c[nH][n+](S(C)(=O)=O)c5c4)c4cc[nH]c4n3)cc2)CC1.
What is the InChIKey of 4-N-(1-methylsulfonyl-2H-indazol-1-ium-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is KTRIUCGVQBNJLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N9O4S2/c1-39(35,36)33-13-11-32(12-14-33)20-7-5-18(6-8-20)29-25-30-23-21(9-10-26-23)24(31-25)28-19-4-3-17-16-27-34(22(17)15-19)40(2,37)38/h3-10,15-16H,11-14H2,1-2H3,(H3,26,27,28,29,30,31)/p+1.
What are the key properties of 4-N-(1-methylsulfonyl-2H-indazol-1-ium-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-(1-methylsulfonyl-2H-indazol-1-ium-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 582.69 g/mol, XLogP of 2.10, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-methylsulfonyl-2H-indazol-1-ium-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 123799178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).