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

C23H26N8S — CID 133330009

IUPACN-[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
SMILESCn1cc(N2CCCC(Nc3nc(-c4cnccn4)nc4sc5c(c34)CCCC5)C2)cn1
InChIInChI=1S/C23H26N8S/c1-30-14-16(11-26-30)31-10-4-5-15(13-31)27-22-20-17-6-2-3-7-19(17)32-23(20)29-21(28-22)18-12-24-8-9-25-18/h8-9,11-12,14-15H,2-7,10,13H2,1H3,(H,27,28,29)
InChIKeyHHRXSMZUHJKCGL-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.84
Rot. Bonds4

About 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

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 (PubChem CID 133330009) has the molecular formula C23H26N8S and a molecular weight of 446.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID133330009
Molecular FormulaC23H26N8S
Molecular Weight446.58 g/mol
Exact Mass446.20
IUPAC NameN-[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
SMILESCn1cc(N2CCCC(Nc3nc(-c4cnccn4)nc4sc5c(c34)CCCC5)C2)cn1
InChIInChI=1S/C23H26N8S/c1-30-14-16(11-26-30)31-10-4-5-15(13-31)27-22-20-17-6-2-3-7-19(17)32-23(20)29-21(28-22)18-12-24-8-9-25-18/h8-9,11-12,14-15H,2-7,10,13H2,1H3,(H,27,28,29)
InChIKeyHHRXSMZUHJKCGL-UHFFFAOYSA-N
XLogP3.84
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
1-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 48930494
10-methyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 55829913
methyl (3S)-1-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 133326550
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-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
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'-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-benzyl-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18687033
methyl 3-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]piperidine-1-carboxylate
CID 133275699
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(N2CCCC(Nc3nc(-c4cnccn4)nc4sc5c(c34)CCCC5)C2)cn1.
What is the InChIKey of 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?
The InChIKey is HHRXSMZUHJKCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8S/c1-30-14-16(11-26-30)31-10-4-5-15(13-31)27-22-20-17-6-2-3-7-19(17)32-23(20)29-21(28-22)18-12-24-8-9-25-18/h8-9,11-12,14-15H,2-7,10,13H2,1H3,(H,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 446.58 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133330009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).