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

C27H24ClFN6S — CID 159308209

IUPAC6-(1-benzothiophen-2-yl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nc(Cl)cnc23)nc(-c2cc3ccccc3s2)c1F
InChIInChI=1S/C27H24ClFN6S/c1-13-14-6-8-15(9-7-14)22(13)33-26-21(29)24(19-10-16-4-2-3-5-18(16)36-19)34-25(35-26)17-11-31-27-23(17)30-12-20(28)32-27/h2-5,10-15,22H,6-9H2,1H3,(H,31,32)(H,33,34,35)/t13-,14?,15?,22+/m0/s1
InChIKeyWDNUMUIWTSGLAT-XMKOLVBESA-N
MW519.05 g/mol
LogP7.33
Rot. Bonds4

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

6-(1-benzothiophen-2-yl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine (PubChem CID 159308209) has the molecular formula C27H24ClFN6S and a molecular weight of 519.05 g/mol. Its IUPAC name is 6-(1-benzothiophen-2-yl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1-benzothiophen-2-yl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine
PubChem CID159308209
Molecular FormulaC27H24ClFN6S
Molecular Weight519.05 g/mol
Exact Mass518.15
IUPAC Name6-(1-benzothiophen-2-yl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nc(Cl)cnc23)nc(-c2cc3ccccc3s2)c1F
InChIInChI=1S/C27H24ClFN6S/c1-13-14-6-8-15(9-7-14)22(13)33-26-21(29)24(19-10-16-4-2-3-5-18(16)36-19)34-25(35-26)17-11-31-27-23(17)30-12-20(28)32-27/h2-5,10-15,22H,6-9H2,1H3,(H,31,32)(H,33,34,35)/t13-,14?,15?,22+/m0/s1
InChIKeyWDNUMUIWTSGLAT-XMKOLVBESA-N
XLogP7.33
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.05
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-2-yl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine?
The IUPAC name of 6-(1-benzothiophen-2-yl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine (CID 159308209) is 6-(1-benzothiophen-2-yl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1-benzothiophen-2-yl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1-benzothiophen-2-yl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine is C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nc(Cl)cnc23)nc(-c2cc3ccccc3s2)c1F.
What is the InChIKey of 6-(1-benzothiophen-2-yl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine?
The InChIKey is WDNUMUIWTSGLAT-XMKOLVBESA-N. The full InChI is InChI=1S/C27H24ClFN6S/c1-13-14-6-8-15(9-7-14)22(13)33-26-21(29)24(19-10-16-4-2-3-5-18(16)36-19)34-25(35-26)17-11-31-27-23(17)30-12-20(28)32-27/h2-5,10-15,22H,6-9H2,1H3,(H,31,32)(H,33,34,35)/t13-,14?,15?,22+/m0/s1.
What are the key properties of 6-(1-benzothiophen-2-yl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine?
6-(1-benzothiophen-2-yl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine has a molecular weight of 519.05 g/mol, XLogP of 7.33, 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)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrimidin-4-amine is sourced from PubChem (CID 159308209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).