N-[3-[4-amino-1-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]methanesulfonamide

C26H30N10O4S — CID 90344695

IUPACN-[3-[4-amino-1-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-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)O[C@@H](C)C3)c12
InChIInChI=1S/C26H30N10O4S/c1-14-5-6-35-23(14)26(34-10-15(2)40-16(3)11-34)30-20(31-35)12-36-25-21(24(27)28-13-29-25)22(32-36)17-7-18(9-19(37)8-17)33-41(4,38)39/h5-9,13,15-16,33,37H,10-12H2,1-4H3,(H2,27,28,29)/t15-,16+
InChIKeyFNNLLMTVLCMYLK-IYBDPMFKSA-N
MW578.66 g/mol
LogP2.17
Rot. Bonds6

About N-[3-[4-amino-1-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-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-[(2R,6S)-2,6-dimethylmorpholin-4-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 90344695) has the molecular formula C26H30N10O4S and a molecular weight of 578.66 g/mol. Its IUPAC name is N-[3-[4-amino-1-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]methanesulfonamide
PubChem CID90344695
Molecular FormulaC26H30N10O4S
Molecular Weight578.66 g/mol
Exact Mass578.22
IUPAC NameN-[3-[4-amino-1-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-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)O[C@@H](C)C3)c12
InChIInChI=1S/C26H30N10O4S/c1-14-5-6-35-23(14)26(34-10-15(2)40-16(3)11-34)30-20(31-35)12-36-25-21(24(27)28-13-29-25)22(32-36)17-7-18(9-19(37)8-17)33-41(4,38)39/h5-9,13,15-16,33,37H,10-12H2,1-4H3,(H2,27,28,29)/t15-,16+
InChIKeyFNNLLMTVLCMYLK-IYBDPMFKSA-N
XLogP2.17
TPSA178.68 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze N-[3-[4-amino-1-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-1-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyphenyl]methanesulfonamide (CID 90344695) is N-[3-[4-amino-1-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-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-[(2R,6S)-2,6-dimethylmorpholin-4-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-[(2R,6S)-2,6-dimethylmorpholin-4-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)O[C@@H](C)C3)c12.
What is the InChIKey of N-[3-[4-amino-1-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-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 FNNLLMTVLCMYLK-IYBDPMFKSA-N. The full InChI is InChI=1S/C26H30N10O4S/c1-14-5-6-35-23(14)26(34-10-15(2)40-16(3)11-34)30-20(31-35)12-36-25-21(24(27)28-13-29-25)22(32-36)17-7-18(9-19(37)8-17)33-41(4,38)39/h5-9,13,15-16,33,37H,10-12H2,1-4H3,(H2,27,28,29)/t15-,16+.
What are the key properties of N-[3-[4-amino-1-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-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-[(2R,6S)-2,6-dimethylmorpholin-4-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 578.66 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-1-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-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 90344695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).