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

C23H28N6OS — CID 153281462

IUPAC7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-ethylthieno[2,3-b]pyrazine-6-carboxamide
SMILESCCc1cnc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)cc3)sc2n1
InChIInChI=1S/C23H28N6OS/c1-2-15-11-26-20-19(24)21(31-23(20)28-15)22(30)25-10-9-14-3-7-18(8-4-14)29-12-16-5-6-17(13-29)27-16/h3-4,7-8,11,16-17,27H,2,5-6,9-10,12-13,24H2,1H3,(H,25,30)
InChIKeyTVKGACZKSOSIKZ-UHFFFAOYSA-N
MW436.59 g/mol
LogP2.75
Rot. Bonds6

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

7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-ethylthieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 153281462) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-ethylthieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

Compound Name7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-ethylthieno[2,3-b]pyrazine-6-carboxamide
PubChem CID153281462
Molecular FormulaC23H28N6OS
Molecular Weight436.59 g/mol
Exact Mass436.20
IUPAC Name7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-ethylthieno[2,3-b]pyrazine-6-carboxamide
SMILESCCc1cnc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)cc3)sc2n1
InChIInChI=1S/C23H28N6OS/c1-2-15-11-26-20-19(24)21(31-23(20)28-15)22(30)25-10-9-14-3-7-18(8-4-14)29-12-16-5-6-17(13-29)27-16/h3-4,7-8,11,16-17,27H,2,5-6,9-10,12-13,24H2,1H3,(H,25,30)
InChIKeyTVKGACZKSOSIKZ-UHFFFAOYSA-N
XLogP2.75
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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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)phenyl]ethyl]-3-ethylthieno[2,3-b]pyrazine-6-carboxamide?
The IUPAC name of 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-ethylthieno[2,3-b]pyrazine-6-carboxamide (CID 153281462) is 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-ethylthieno[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)phenyl]ethyl]-3-ethylthieno[2,3-b]pyrazine-6-carboxamide?
The canonical SMILES for 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-ethylthieno[2,3-b]pyrazine-6-carboxamide is CCc1cnc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)cc3)sc2n1.
What is the InChIKey of 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-ethylthieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is TVKGACZKSOSIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-2-15-11-26-20-19(24)21(31-23(20)28-15)22(30)25-10-9-14-3-7-18(8-4-14)29-12-16-5-6-17(13-29)27-16/h3-4,7-8,11,16-17,27H,2,5-6,9-10,12-13,24H2,1H3,(H,25,30).
What are the key properties of 7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-ethylthieno[2,3-b]pyrazine-6-carboxamide?
7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-ethylthieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 436.59 g/mol, XLogP of 2.75, 6 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)phenyl]ethyl]-3-ethylthieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 153281462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).