6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1-benzothiophene-2-carboxamide

C24H16N8OS — CID 137369535

IUPAC6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccnnc1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2s1
InChIInChI=1S/C24H16N8OS/c33-24(30-18-5-8-26-27-13-18)21-10-14-1-2-15(11-20(14)34-21)23-25-7-6-22(31-23)29-17-3-4-19-16(9-17)12-28-32-19/h1-13H,(H,28,32)(H,25,29,31)(H,26,30,33)
InChIKeyOIADUJGGVGHVCO-UHFFFAOYSA-N
MW464.51 g/mol
LogP5.02
Rot. Bonds5

About 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1-benzothiophene-2-carboxamide

6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1-benzothiophene-2-carboxamide (PubChem CID 137369535) has the molecular formula C24H16N8OS and a molecular weight of 464.51 g/mol. Its IUPAC name is 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1-benzothiophene-2-carboxamide
PubChem CID137369535
Molecular FormulaC24H16N8OS
Molecular Weight464.51 g/mol
Exact Mass464.12
IUPAC Name6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccnnc1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2s1
InChIInChI=1S/C24H16N8OS/c33-24(30-18-5-8-26-27-13-18)21-10-14-1-2-15(11-20(14)34-21)23-25-7-6-22(31-23)29-17-3-4-19-16(9-17)12-28-32-19/h1-13H,(H,28,32)(H,25,29,31)(H,26,30,33)
InChIKeyOIADUJGGVGHVCO-UHFFFAOYSA-N
XLogP5.02
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide
CID 137369561
6-[4-(1H-indazol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide
CID 137370324
N-(3-chloropyridazin-4-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137369649
2-[5-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-3-(pyridazin-4-ylamino)propanal
CID 146588163
6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 137379434
6-[4-[[3-(dimethylamino)-1H-indazol-5-yl]amino]pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide
CID 137387756
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[3-(trifluoromethyl)pyridazin-4-yl]-1H-indole-2-carboxamide
CID 137382052
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[5-(4-methylpiperazin-1-yl)pyridazin-4-yl]-1H-indole-2-carboxamide
CID 137381918
2-(5-chloropyridazin-4-yl)-1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]ethanone
CID 147495090
1-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-2-(1,2,4-triazin-5-yl)ethanone
CID 153252153
N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 166862949
(3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone
CID 137387238

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1-benzothiophene-2-carboxamide (CID 137369535) is 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1-benzothiophene-2-carboxamide is O=C(Nc1ccnnc1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2s1.
What is the InChIKey of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1-benzothiophene-2-carboxamide?
The InChIKey is OIADUJGGVGHVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N8OS/c33-24(30-18-5-8-26-27-13-18)21-10-14-1-2-15(11-20(14)34-21)23-25-7-6-22(31-23)29-17-3-4-19-16(9-17)12-28-32-19/h1-13H,(H,28,32)(H,25,29,31)(H,26,30,33).
What are the key properties of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1-benzothiophene-2-carboxamide?
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1-benzothiophene-2-carboxamide has a molecular weight of 464.51 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 137369535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).