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

C22H25ClN6OS — CID 139578265

IUPAC7-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1cnc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)c(Cl)c3)sc2n1
InChIInChI=1S/C22H25ClN6OS/c1-12-9-26-19-18(24)20(31-22(19)27-12)21(30)25-7-6-13-2-5-17(16(23)8-13)29-10-14-3-4-15(11-29)28-14/h2,5,8-9,14-15,28H,3-4,6-7,10-11,24H2,1H3,(H,25,30)
InChIKeyLQMMGNMDUZEDGU-UHFFFAOYSA-N
MW457.00 g/mol
LogP3.15
Rot. Bonds5

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

7-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 139578265) has the molecular formula C22H25ClN6OS and a molecular weight of 457.00 g/mol. Its IUPAC name is 7-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

Compound Name7-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
PubChem CID139578265
Molecular FormulaC22H25ClN6OS
Molecular Weight457.00 g/mol
Exact Mass456.15
IUPAC Name7-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1cnc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)c(Cl)c3)sc2n1
InChIInChI=1S/C22H25ClN6OS/c1-12-9-26-19-18(24)20(31-22(19)27-12)21(30)25-7-6-13-2-5-17(16(23)8-13)29-10-14-3-4-15(11-29)28-14/h2,5,8-9,14-15,28H,3-4,6-7,10-11,24H2,1H3,(H,25,30)
InChIKeyLQMMGNMDUZEDGU-UHFFFAOYSA-N
XLogP3.15
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]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-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
The IUPAC name of 7-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide (CID 139578265) is 7-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide.
What is the SMILES notation for 7-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
The canonical SMILES for 7-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide is Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)c(Cl)c3)sc2n1.
What is the InChIKey of 7-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is LQMMGNMDUZEDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6OS/c1-12-9-26-19-18(24)20(31-22(19)27-12)21(30)25-7-6-13-2-5-17(16(23)8-13)29-10-14-3-4-15(11-29)28-14/h2,5,8-9,14-15,28H,3-4,6-7,10-11,24H2,1H3,(H,25,30).
What are the key properties of 7-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
7-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 457.00 g/mol, XLogP of 3.15, 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-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 139578265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).