7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide

C22H24F2N6OS — CID 139578281

IUPAC7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1cnc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIInChI=1S/C22H24F2N6OS/c1-11-8-27-19-18(25)20(32-22(19)28-11)21(31)26-5-4-12-6-16(24)17(7-15(12)23)30-9-13-2-3-14(10-30)29-13/h6-8,13-14,29H,2-5,9-10,25H2,1H3,(H,26,31)
InChIKeyDNSMLYXUQYBSDA-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.77
Rot. Bonds5

About 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide

7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 139578281) has the molecular formula C22H24F2N6OS and a molecular weight of 458.54 g/mol. Its IUPAC name is 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

Compound Name7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
PubChem CID139578281
Molecular FormulaC22H24F2N6OS
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Name7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1cnc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIInChI=1S/C22H24F2N6OS/c1-11-8-27-19-18(25)20(32-22(19)28-11)21(31)26-5-4-12-6-16(24)17(7-15(12)23)30-9-13-2-3-14(10-30)29-13/h6-8,13-14,29H,2-5,9-10,25H2,1H3,(H,26,31)
InChIKeyDNSMLYXUQYBSDA-UHFFFAOYSA-N
XLogP2.77
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
The IUPAC name of 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide (CID 139578281) is 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide.
What is the SMILES notation for 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
The canonical SMILES for 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide is Cc1cnc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC(C4)N5)cc3F)sc2n1.
What is the InChIKey of 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is DNSMLYXUQYBSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6OS/c1-11-8-27-19-18(25)20(32-22(19)28-11)21(31)26-5-4-12-6-16(24)17(7-15(12)23)30-9-13-2-3-14(10-30)29-13/h6-8,13-14,29H,2-5,9-10,25H2,1H3,(H,26,31).
What are the key properties of 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 139578281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).