6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one

C18H13N7O3S — CID 126962187

IUPAC6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2cc(Nc3nccc(Nc4cccc5[nH]ncc45)n3)ccc21
InChIInChI=1S/C18H13N7O3S/c26-17-11-5-4-10(8-15(11)29(27,28)25-17)21-18-19-7-6-16(23-18)22-13-2-1-3-14-12(13)9-20-24-14/h1-9H,(H,20,24)(H,25,26)(H2,19,21,22,23)
InChIKeyMATGMELXXMRXAL-UHFFFAOYSA-N
MW407.42 g/mol
LogP2.27
Rot. Bonds4

About 6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one

6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 126962187) has the molecular formula C18H13N7O3S and a molecular weight of 407.42 g/mol. Its IUPAC name is 6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID126962187
Molecular FormulaC18H13N7O3S
Molecular Weight407.42 g/mol
Exact Mass407.08
IUPAC Name6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2cc(Nc3nccc(Nc4cccc5[nH]ncc45)n3)ccc21
InChIInChI=1S/C18H13N7O3S/c26-17-11-5-4-10(8-15(11)29(27,28)25-17)21-18-19-7-6-16(23-18)22-13-2-1-3-14-12(13)9-20-24-14/h1-9H,(H,20,24)(H,25,26)(H2,19,21,22,23)
InChIKeyMATGMELXXMRXAL-UHFFFAOYSA-N
XLogP2.27
TPSA141.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one (CID 126962187) is 6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1NS(=O)(=O)c2cc(Nc3nccc(Nc4cccc5[nH]ncc45)n3)ccc21.
What is the InChIKey of 6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is MATGMELXXMRXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7O3S/c26-17-11-5-4-10(8-15(11)29(27,28)25-17)21-18-19-7-6-16(23-18)22-13-2-1-3-14-12(13)9-20-24-14/h1-9H,(H,20,24)(H,25,26)(H2,19,21,22,23).
What are the key properties of 6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one?
6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 407.42 g/mol, XLogP of 2.27, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 126962187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).