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

C32H33ClFN7S — CID 157155097

IUPAC7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(N2CCN(c3cc4ccccc4s3)CC2)c1F
InChIInChI=1S/C32H33ClFN7S/c1-18-19-6-8-20(9-7-19)22(18)15-24-28(34)32(39-30(37-24)23-16-35-31-29(23)38-26(33)17-36-31)41-12-10-40(11-13-41)27-14-21-4-2-3-5-25(21)42-27/h2-5,14,16-20,22H,6-13,15H2,1H3,(H,35,36)/t18-,19?,20?,22+/m0/s1
InChIKeyHFHQKADKCRTQFZ-HKEJHHQYSA-N
MW602.18 g/mol
LogP7.36
Rot. Bonds5

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

7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 157155097) has the molecular formula C32H33ClFN7S and a molecular weight of 602.18 g/mol. Its IUPAC name is 7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-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-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine
PubChem CID157155097
Molecular FormulaC32H33ClFN7S
Molecular Weight602.18 g/mol
Exact Mass601.22
IUPAC Name7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(N2CCN(c3cc4ccccc4s3)CC2)c1F
InChIInChI=1S/C32H33ClFN7S/c1-18-19-6-8-20(9-7-19)22(18)15-24-28(34)32(39-30(37-24)23-16-35-31-29(23)38-26(33)17-36-31)41-12-10-40(11-13-41)27-14-21-4-2-3-5-25(21)42-27/h2-5,14,16-20,22H,6-13,15H2,1H3,(H,35,36)/t18-,19?,20?,22+/m0/s1
InChIKeyHFHQKADKCRTQFZ-HKEJHHQYSA-N
XLogP7.36
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.18
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-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-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-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-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine (CID 157155097) is 7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-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-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-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-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine is C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(N2CCN(c3cc4ccccc4s3)CC2)c1F.
What is the InChIKey of 7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is HFHQKADKCRTQFZ-HKEJHHQYSA-N. The full InChI is InChI=1S/C32H33ClFN7S/c1-18-19-6-8-20(9-7-19)22(18)15-24-28(34)32(39-30(37-24)23-16-35-31-29(23)38-26(33)17-36-31)41-12-10-40(11-13-41)27-14-21-4-2-3-5-25(21)42-27/h2-5,14,16-20,22H,6-13,15H2,1H3,(H,35,36)/t18-,19?,20?,22+/m0/s1.
What are the key properties of 7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2-chloro-5H-pyrrolo[2,3-b]pyrazine?
7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-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 602.18 g/mol, XLogP of 7.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(1-benzothiophen-2-yl)piperazin-1-yl]-5-fluoro-6-[[(2S,3S)-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 157155097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).