N-methyl-N-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1,1-dioxo-1,2-benzothiazol-3-amine

C18H19N7O2S — CID 154829388

IUPACN-methyl-N-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCN(C1=NS(=O)(=O)c2ccccc21)C1CCN(c2ncnc3c2cnn3C)C1
InChIInChI=1S/C18H19N7O2S/c1-23(18-13-5-3-4-6-15(13)28(26,27)22-18)12-7-8-25(10-12)17-14-9-21-24(2)16(14)19-11-20-17/h3-6,9,11-12H,7-8,10H2,1-2H3
InChIKeyLRBFWWVLLJWKAM-UHFFFAOYSA-N
MW397.46 g/mol
LogP1.02
Rot. Bonds2

About N-methyl-N-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1,1-dioxo-1,2-benzothiazol-3-amine

N-methyl-N-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 154829388) has the molecular formula C18H19N7O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-methyl-N-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-methyl-N-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID154829388
Molecular FormulaC18H19N7O2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC NameN-methyl-N-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCN(C1=NS(=O)(=O)c2ccccc21)C1CCN(c2ncnc3c2cnn3C)C1
InChIInChI=1S/C18H19N7O2S/c1-23(18-13-5-3-4-6-15(13)28(26,27)22-18)12-7-8-25(10-12)17-14-9-21-24(2)16(14)19-11-20-17/h3-6,9,11-12H,7-8,10H2,1-2H3
InChIKeyLRBFWWVLLJWKAM-UHFFFAOYSA-N
XLogP1.02
TPSA96.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-methyl-N-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1,1-dioxo-1,2-benzothiazol-3-amine (CID 154829388) is N-methyl-N-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-methyl-N-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-methyl-N-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1,1-dioxo-1,2-benzothiazol-3-amine is CN(C1=NS(=O)(=O)c2ccccc21)C1CCN(c2ncnc3c2cnn3C)C1.
What is the InChIKey of N-methyl-N-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is LRBFWWVLLJWKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2S/c1-23(18-13-5-3-4-6-15(13)28(26,27)22-18)12-7-8-25(10-12)17-14-9-21-24(2)16(14)19-11-20-17/h3-6,9,11-12H,7-8,10H2,1-2H3.
What are the key properties of N-methyl-N-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1,1-dioxo-1,2-benzothiazol-3-amine?
N-methyl-N-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 397.46 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 154829388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).