6-(1-benzothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-amine

C27H25FN6S — CID 159308208

IUPAC6-(1-benzothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-amine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nccnc23)nc(-c2cc3ccccc3s2)c1F
InChIInChI=1S/C27H25FN6S/c1-14-15-6-8-16(9-7-15)22(14)32-26-21(28)24(20-12-17-4-2-3-5-19(17)35-20)33-25(34-26)18-13-31-27-23(18)29-10-11-30-27/h2-5,10-16,22H,6-9H2,1H3,(H,30,31)(H,32,33,34)/t14-,15?,16?,22+/m0/s1
InChIKeyUAHRVSNOYRALFG-WCVRFRGQSA-N
MW484.60 g/mol
LogP6.67
Rot. Bonds4

About 6-(1-benzothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-amine

6-(1-benzothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-amine (PubChem CID 159308208) has the molecular formula C27H25FN6S and a molecular weight of 484.60 g/mol. Its IUPAC name is 6-(1-benzothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1-benzothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-amine
PubChem CID159308208
Molecular FormulaC27H25FN6S
Molecular Weight484.60 g/mol
Exact Mass484.18
IUPAC Name6-(1-benzothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-amine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nccnc23)nc(-c2cc3ccccc3s2)c1F
InChIInChI=1S/C27H25FN6S/c1-14-15-6-8-16(9-7-15)22(14)32-26-21(28)24(20-12-17-4-2-3-5-19(17)35-20)33-25(34-26)18-13-31-27-23(18)29-10-11-30-27/h2-5,10-16,22H,6-9H2,1H3,(H,30,31)(H,32,33,34)/t14-,15?,16?,22+/m0/s1
InChIKeyUAHRVSNOYRALFG-WCVRFRGQSA-N
XLogP6.67
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(1-benzothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-amine?
The IUPAC name of 6-(1-benzothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-amine (CID 159308208) is 6-(1-benzothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-(1-benzothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-amine?
The canonical SMILES for 6-(1-benzothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-amine is C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nccnc23)nc(-c2cc3ccccc3s2)c1F.
What is the InChIKey of 6-(1-benzothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-amine?
The InChIKey is UAHRVSNOYRALFG-WCVRFRGQSA-N. The full InChI is InChI=1S/C27H25FN6S/c1-14-15-6-8-16(9-7-15)22(14)32-26-21(28)24(20-12-17-4-2-3-5-19(17)35-20)33-25(34-26)18-13-31-27-23(18)29-10-11-30-27/h2-5,10-16,22H,6-9H2,1H3,(H,30,31)(H,32,33,34)/t14-,15?,16?,22+/m0/s1.
What are the key properties of 6-(1-benzothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-amine?
6-(1-benzothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-amine has a molecular weight of 484.60 g/mol, XLogP of 6.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-2-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-amine is sourced from PubChem (CID 159308208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).