N-[3-[4-amino-1-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]methanesulfonamide

C26H31N11O3S — CID 90344971

IUPACN-[3-[4-amino-1-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]methanesulfonamide
SMILESCc1ccn2nc(Cn3nc(-c4cc(O)cc(NS(C)(=O)=O)c4)c4c(N)ncnc43)nc(N3C[C@@H](C)N[C@@H](C)C3)c12
InChIInChI=1S/C26H31N11O3S/c1-14-5-6-36-23(14)26(35-10-15(2)30-16(3)11-35)31-20(32-36)12-37-25-21(24(27)28-13-29-25)22(33-37)17-7-18(9-19(38)8-17)34-41(4,39)40/h5-9,13,15-16,30,34,38H,10-12H2,1-4H3,(H2,27,28,29)/t15-,16+
InChIKeyMTAJIOIYGSZZIO-IYBDPMFKSA-N
MW577.68 g/mol
LogP1.74
Rot. Bonds6

About N-[3-[4-amino-1-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]methanesulfonamide

N-[3-[4-amino-1-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]methanesulfonamide (PubChem CID 90344971) has the molecular formula C26H31N11O3S and a molecular weight of 577.68 g/mol. Its IUPAC name is N-[3-[4-amino-1-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-amino-1-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]methanesulfonamide
PubChem CID90344971
Molecular FormulaC26H31N11O3S
Molecular Weight577.68 g/mol
Exact Mass577.23
IUPAC NameN-[3-[4-amino-1-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]methanesulfonamide
SMILESCc1ccn2nc(Cn3nc(-c4cc(O)cc(NS(C)(=O)=O)c4)c4c(N)ncnc43)nc(N3C[C@@H](C)N[C@@H](C)C3)c12
InChIInChI=1S/C26H31N11O3S/c1-14-5-6-36-23(14)26(35-10-15(2)30-16(3)11-35)31-20(32-36)12-37-25-21(24(27)28-13-29-25)22(33-37)17-7-18(9-19(38)8-17)34-41(4,39)40/h5-9,13,15-16,30,34,38H,10-12H2,1-4H3,(H2,27,28,29)/t15-,16+
InChIKeyMTAJIOIYGSZZIO-IYBDPMFKSA-N
XLogP1.74
TPSA181.48 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-[3-[4-amino-1-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-1-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-amino-1-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]methanesulfonamide (CID 90344971) is N-[3-[4-amino-1-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-amino-1-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-amino-1-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]methanesulfonamide is Cc1ccn2nc(Cn3nc(-c4cc(O)cc(NS(C)(=O)=O)c4)c4c(N)ncnc43)nc(N3C[C@@H](C)N[C@@H](C)C3)c12.
What is the InChIKey of N-[3-[4-amino-1-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]methanesulfonamide?
The InChIKey is MTAJIOIYGSZZIO-IYBDPMFKSA-N. The full InChI is InChI=1S/C26H31N11O3S/c1-14-5-6-36-23(14)26(35-10-15(2)30-16(3)11-35)31-20(32-36)12-37-25-21(24(27)28-13-29-25)22(33-37)17-7-18(9-19(38)8-17)34-41(4,39)40/h5-9,13,15-16,30,34,38H,10-12H2,1-4H3,(H2,27,28,29)/t15-,16+.
What are the key properties of N-[3-[4-amino-1-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]methanesulfonamide?
N-[3-[4-amino-1-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]methanesulfonamide has a molecular weight of 577.68 g/mol, XLogP of 1.74, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-1-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]methanesulfonamide is sourced from PubChem (CID 90344971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).