5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one

C25H28N8O3S — CID 24751723

IUPAC5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCN(CC)CCCN(c1ccnc(Nc2ccc3c(c2)C(=O)NS3(=O)=O)n1)c1cccc2[nH]ncc12
InChIInChI=1S/C25H28N8O3S/c1-3-32(4-2)13-6-14-33(21-8-5-7-20-19(21)16-27-30-20)23-11-12-26-25(29-23)28-17-9-10-22-18(15-17)24(34)31-37(22,35)36/h5,7-12,15-16H,3-4,6,13-14H2,1-2H3,(H,27,30)(H,31,34)(H,26,28,29)
InChIKeyANQFFJKOFTYPAV-UHFFFAOYSA-N
MW520.62 g/mol
LogP3.40
Rot. Bonds10

About 5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one

5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 24751723) has the molecular formula C25H28N8O3S and a molecular weight of 520.62 g/mol. Its IUPAC name is 5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID24751723
Molecular FormulaC25H28N8O3S
Molecular Weight520.62 g/mol
Exact Mass520.20
IUPAC Name5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCN(CC)CCCN(c1ccnc(Nc2ccc3c(c2)C(=O)NS3(=O)=O)n1)c1cccc2[nH]ncc12
InChIInChI=1S/C25H28N8O3S/c1-3-32(4-2)13-6-14-33(21-8-5-7-20-19(21)16-27-30-20)23-11-12-26-25(29-23)28-17-9-10-22-18(15-17)24(34)31-37(22,35)36/h5,7-12,15-16H,3-4,6,13-14H2,1-2H3,(H,27,30)(H,31,34)(H,26,28,29)
InChIKeyANQFFJKOFTYPAV-UHFFFAOYSA-N
XLogP3.40
TPSA136.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one (CID 24751723) is 5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one is CCN(CC)CCCN(c1ccnc(Nc2ccc3c(c2)C(=O)NS3(=O)=O)n1)c1cccc2[nH]ncc12.
What is the InChIKey of 5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is ANQFFJKOFTYPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3S/c1-3-32(4-2)13-6-14-33(21-8-5-7-20-19(21)16-27-30-20)23-11-12-26-25(29-23)28-17-9-10-22-18(15-17)24(34)31-37(22,35)36/h5,7-12,15-16H,3-4,6,13-14H2,1-2H3,(H,27,30)(H,31,34)(H,26,28,29).
What are the key properties of 5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one?
5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 520.62 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 24751723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).