5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C22H26N8OS — CID 133406900

IUPAC5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESNC(=O)C1NNC2CCC(Nc3nc(-c4cnccn4)nc4sc5c(c34)CCCC5)CC21
InChIInChI=1S/C22H26N8OS/c23-19(31)18-13-9-11(5-6-14(13)29-30-18)26-21-17-12-3-1-2-4-16(12)32-22(17)28-20(27-21)15-10-24-7-8-25-15/h7-8,10-11,13-14,18,29-30H,1-6,9H2,(H2,23,31)(H,26,27,28)
InChIKeyLKNZGWPTGXPTON-UHFFFAOYSA-N
MW450.57 g/mol
LogP1.94
Rot. Bonds4

About 5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 133406900) has the molecular formula C22H26N8OS and a molecular weight of 450.57 g/mol. Its IUPAC name is 5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID133406900
Molecular FormulaC22H26N8OS
Molecular Weight450.57 g/mol
Exact Mass450.20
IUPAC Name5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESNC(=O)C1NNC2CCC(Nc3nc(-c4cnccn4)nc4sc5c(c34)CCCC5)CC21
InChIInChI=1S/C22H26N8OS/c23-19(31)18-13-9-11(5-6-14(13)29-30-18)26-21-17-12-3-1-2-4-16(12)32-22(17)28-20(27-21)15-10-24-7-8-25-15/h7-8,10-11,13-14,18,29-30H,1-6,9H2,(H2,23,31)(H,26,27,28)
InChIKeyLKNZGWPTGXPTON-UHFFFAOYSA-N
XLogP1.94
TPSA130.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide with MolForge

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Related Compounds

5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 133406929
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133313027
N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133330009
(2S)-3-methyl-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 122049621
5-[(2-pyridin-4-ylquinazolin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 133406969
N-ethyl-10-pyrazin-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 62189359
N-benzyl-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18687033
5-(thieno[2,3-d]pyrimidin-4-ylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 133406930
N'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 133289620
N-[4-[2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]acetamide
CID 133287899
4-N-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine
CID 154864887
2-ethylsulfanyl-1-[[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclobutan-1-ol
CID 133358000

Frequently Asked Questions

What is the IUPAC name of 5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of 5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 133406900) is 5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is NC(=O)C1NNC2CCC(Nc3nc(-c4cnccn4)nc4sc5c(c34)CCCC5)CC21.
What is the InChIKey of 5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is LKNZGWPTGXPTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8OS/c23-19(31)18-13-9-11(5-6-14(13)29-30-18)26-21-17-12-3-1-2-4-16(12)32-22(17)28-20(27-21)15-10-24-7-8-25-15/h7-8,10-11,13-14,18,29-30H,1-6,9H2,(H2,23,31)(H,26,27,28).
What are the key properties of 5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 450.57 g/mol, XLogP of 1.94, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 133406900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).