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

C21H25N7S — CID 133313027

IUPACN-(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
SMILESc1cnc(-c2nc(NC3CCC4NNCC4C3)c3c4c(sc3n2)CCCC4)cn1
InChIInChI=1S/C21H25N7S/c1-2-4-17-14(3-1)18-20(25-13-5-6-15-12(9-13)10-24-28-15)26-19(27-21(18)29-17)16-11-22-7-8-23-16/h7-8,11-13,15,24,28H,1-6,9-10H2,(H,25,26,27)
InChIKeyDDXNATJCTOZBDF-UHFFFAOYSA-N
MW407.55 g/mol
LogP3.08
Rot. Bonds3

About 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

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 (PubChem CID 133313027) has the molecular formula C21H25N7S and a molecular weight of 407.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID133313027
Molecular FormulaC21H25N7S
Molecular Weight407.55 g/mol
Exact Mass407.19
IUPAC NameN-(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
SMILESc1cnc(-c2nc(NC3CCC4NNCC4C3)c3c4c(sc3n2)CCCC4)cn1
InChIInChI=1S/C21H25N7S/c1-2-4-17-14(3-1)18-20(25-13-5-6-15-12(9-13)10-24-28-15)26-19(27-21(18)29-17)16-11-22-7-8-23-16/h7-8,11-13,15,24,28H,1-6,9-10H2,(H,25,26,27)
InChIKeyDDXNATJCTOZBDF-UHFFFAOYSA-N
XLogP3.08
TPSA87.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
N-(4-methylsulfanylbutyl)-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133311451
(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
N-[2-(4-methylpiperazin-1-yl)propyl]-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133289524
N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133312729
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
N-(4-methylsulfonylbutan-2-yl)-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133386725

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cnc(-c2nc(NC3CCC4NNCC4C3)c3c4c(sc3n2)CCCC4)cn1.
What is the InChIKey of 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?
The InChIKey is DDXNATJCTOZBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7S/c1-2-4-17-14(3-1)18-20(25-13-5-6-15-12(9-13)10-24-28-15)26-19(27-21(18)29-17)16-11-22-7-8-23-16/h7-8,11-13,15,24,28H,1-6,9-10H2,(H,25,26,27).
What are the key properties of 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?
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 has a molecular weight of 407.55 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133313027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).