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

C24H26N9O2S+ — CID 123580979

IUPAC4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc5cn[nH]c5c4)c4cc[nH]c4[nH+]3)cc2)CC1
InChIInChI=1S/C24H25N9O2S/c1-36(34,35)33-12-10-32(11-13-33)19-6-4-17(5-7-19)28-24-29-22-20(8-9-25-22)23(30-24)27-18-3-2-16-15-26-31-21(16)14-18/h2-9,14-15H,10-13H2,1H3,(H,26,31)(H3,25,27,28,29,30)/p+1
InChIKeyMMEPIZRYEREVMF-UHFFFAOYSA-O
MW504.60 g/mol
LogP2.82
Rot. Bonds6

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

4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine (PubChem CID 123580979) has the molecular formula C24H26N9O2S+ and a molecular weight of 504.60 g/mol. Its IUPAC name is 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine
PubChem CID123580979
Molecular FormulaC24H26N9O2S+
Molecular Weight504.60 g/mol
Exact Mass504.19
IUPAC Name4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc5cn[nH]c5c4)c4cc[nH]c4[nH+]3)cc2)CC1
InChIInChI=1S/C24H25N9O2S/c1-36(34,35)33-12-10-32(11-13-33)19-6-4-17(5-7-19)28-24-29-22-20(8-9-25-22)23(30-24)27-18-3-2-16-15-26-31-21(16)14-18/h2-9,14-15H,10-13H2,1H3,(H,26,31)(H3,25,27,28,29,30)/p+1
InChIKeyMMEPIZRYEREVMF-UHFFFAOYSA-O
XLogP2.82
TPSA136.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine with MolForge

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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
(6R)-5-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720615
3-({4-[(5-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 25138050
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-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720613
(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

Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine (CID 123580979) is 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine is CS(=O)(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc5cn[nH]c5c4)c4cc[nH]c4[nH+]3)cc2)CC1.
What is the InChIKey of 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine?
The InChIKey is MMEPIZRYEREVMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25N9O2S/c1-36(34,35)33-12-10-32(11-13-33)19-6-4-17(5-7-19)28-24-29-22-20(8-9-25-22)23(30-24)27-18-3-2-16-15-26-31-21(16)14-18/h2-9,14-15H,10-13H2,1H3,(H,26,31)(H3,25,27,28,29,30)/p+1.
What are the key properties of 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine?
4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine has a molecular weight of 504.60 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine is sourced from PubChem (CID 123580979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).