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

C28H25ClFN5S — CID 159759534

IUPAC7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine
SMILESCC1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2cc3ccccc3s2)c1F
InChIInChI=1S/C28H25ClFN5S/c1-14-15-6-8-16(9-7-15)18(14)11-20-24(30)26(22-10-17-4-2-3-5-21(17)36-22)35-27(33-20)19-12-31-28-25(19)34-23(29)13-32-28/h2-5,10,12-16,18H,6-9,11H2,1H3,(H,31,32)
InChIKeyBLXXTLVYUHOVCU-UHFFFAOYSA-N
MW518.06 g/mol
LogP7.70
Rot. Bonds4

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

7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 159759534) has the molecular formula C28H25ClFN5S and a molecular weight of 518.06 g/mol. Its IUPAC name is 7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine
PubChem CID159759534
Molecular FormulaC28H25ClFN5S
Molecular Weight518.06 g/mol
Exact Mass517.15
IUPAC Name7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine
SMILESCC1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2cc3ccccc3s2)c1F
InChIInChI=1S/C28H25ClFN5S/c1-14-15-6-8-16(9-7-15)18(14)11-20-24(30)26(22-10-17-4-2-3-5-21(17)36-22)35-27(33-20)19-12-31-28-25(19)34-23(29)13-32-28/h2-5,10,12-16,18H,6-9,11H2,1H3,(H,31,32)
InChIKeyBLXXTLVYUHOVCU-UHFFFAOYSA-N
XLogP7.70
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.06
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine (CID 159759534) is 7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine is CC1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2cc3ccccc3s2)c1F.
What is the InChIKey of 7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is BLXXTLVYUHOVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5S/c1-14-15-6-8-16(9-7-15)18(14)11-20-24(30)26(22-10-17-4-2-3-5-21(17)36-22)35-27(33-20)19-12-31-28-25(19)34-23(29)13-32-28/h2-5,10,12-16,18H,6-9,11H2,1H3,(H,31,32).
What are the key properties of 7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine?
7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 518.06 g/mol, XLogP of 7.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1-benzothiophen-2-yl)-5-fluoro-6-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 159759534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).