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

C26H22ClFN6S — CID 135137021

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-(1-benzothiophen-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine
SMILESFc1c(N[C@H]2CC3CCC2CC3)nc(-c2c[nH]c3ncc(Cl)nc23)nc1-c1cc2ccccc2s1
InChIInChI=1S/C26H22ClFN6S/c27-20-12-30-26-22(32-20)16(11-29-26)24-33-23(19-10-15-3-1-2-4-18(15)35-19)21(28)25(34-24)31-17-9-13-5-7-14(17)8-6-13/h1-4,10-14,17H,5-9H2,(H,29,30)(H,31,33,34)/t13?,14?,17-/m0/s1
InChIKeyPIAPGUHPBWWEPU-KVULBXGLSA-N
MW505.02 g/mol
LogP7.08
Rot. Bonds4

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

6-(1-benzothiophen-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine (PubChem CID 135137021) has the molecular formula C26H22ClFN6S and a molecular weight of 505.02 g/mol. Its IUPAC name is 6-(1-benzothiophen-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name6-(1-benzothiophen-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine
PubChem CID135137021
Molecular FormulaC26H22ClFN6S
Molecular Weight505.02 g/mol
Exact Mass504.13
IUPAC Name6-(1-benzothiophen-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine
SMILESFc1c(N[C@H]2CC3CCC2CC3)nc(-c2c[nH]c3ncc(Cl)nc23)nc1-c1cc2ccccc2s1
InChIInChI=1S/C26H22ClFN6S/c27-20-12-30-26-22(32-20)16(11-29-26)24-33-23(19-10-15-3-1-2-4-18(15)35-19)21(28)25(34-24)31-17-9-13-5-7-14(17)8-6-13/h1-4,10-14,17H,5-9H2,(H,29,30)(H,31,33,34)/t13?,14?,17-/m0/s1
InChIKeyPIAPGUHPBWWEPU-KVULBXGLSA-N
XLogP7.08
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.02
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine?
The IUPAC name of 6-(1-benzothiophen-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine (CID 135137021) is 6-(1-benzothiophen-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 6-(1-benzothiophen-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine?
The canonical SMILES for 6-(1-benzothiophen-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine is Fc1c(N[C@H]2CC3CCC2CC3)nc(-c2c[nH]c3ncc(Cl)nc23)nc1-c1cc2ccccc2s1.
What is the InChIKey of 6-(1-benzothiophen-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine?
The InChIKey is PIAPGUHPBWWEPU-KVULBXGLSA-N. The full InChI is InChI=1S/C26H22ClFN6S/c27-20-12-30-26-22(32-20)16(11-29-26)24-33-23(19-10-15-3-1-2-4-18(15)35-19)21(28)25(34-24)31-17-9-13-5-7-14(17)8-6-13/h1-4,10-14,17H,5-9H2,(H,29,30)(H,31,33,34)/t13?,14?,17-/m0/s1.
What are the key properties of 6-(1-benzothiophen-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine?
6-(1-benzothiophen-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine has a molecular weight of 505.02 g/mol, XLogP of 7.08, 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)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 135137021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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