7-amino-N-[2-[4-(2,5-difluoropiperazin-1-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide

C20H22F2N6OS — CID 175190304

IUPAC7-amino-N-[2-[4-(2,5-difluoropiperazin-1-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1cnc2c(N)c(C(=O)NCCc3ccc(N4CC(F)NCC4F)cc3)sc2n1
InChIInChI=1S/C20H22F2N6OS/c1-11-8-26-17-16(23)18(30-20(17)27-11)19(29)24-7-6-12-2-4-13(5-3-12)28-10-14(21)25-9-15(28)22/h2-5,8,14-15,25H,6-7,9-10,23H2,1H3,(H,24,29)
InChIKeyLIVGLWQGOUGKMO-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.56
Rot. Bonds5

About 7-amino-N-[2-[4-(2,5-difluoropiperazin-1-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide

7-amino-N-[2-[4-(2,5-difluoropiperazin-1-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 175190304) has the molecular formula C20H22F2N6OS and a molecular weight of 432.50 g/mol. Its IUPAC name is 7-amino-N-[2-[4-(2,5-difluoropiperazin-1-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

Compound Name7-amino-N-[2-[4-(2,5-difluoropiperazin-1-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
PubChem CID175190304
Molecular FormulaC20H22F2N6OS
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name7-amino-N-[2-[4-(2,5-difluoropiperazin-1-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1cnc2c(N)c(C(=O)NCCc3ccc(N4CC(F)NCC4F)cc3)sc2n1
InChIInChI=1S/C20H22F2N6OS/c1-11-8-26-17-16(23)18(30-20(17)27-11)19(29)24-7-6-12-2-4-13(5-3-12)28-10-14(21)25-9-15(28)22/h2-5,8,14-15,25H,6-7,9-10,23H2,1H3,(H,24,29)
InChIKeyLIVGLWQGOUGKMO-UHFFFAOYSA-N
XLogP2.56
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[2-[4-(2,5-difluoropiperazin-1-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
The IUPAC name of 7-amino-N-[2-[4-(2,5-difluoropiperazin-1-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide (CID 175190304) is 7-amino-N-[2-[4-(2,5-difluoropiperazin-1-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide.
What is the SMILES notation for 7-amino-N-[2-[4-(2,5-difluoropiperazin-1-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
The canonical SMILES for 7-amino-N-[2-[4-(2,5-difluoropiperazin-1-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide is Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4CC(F)NCC4F)cc3)sc2n1.
What is the InChIKey of 7-amino-N-[2-[4-(2,5-difluoropiperazin-1-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is LIVGLWQGOUGKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6OS/c1-11-8-26-17-16(23)18(30-20(17)27-11)19(29)24-7-6-12-2-4-13(5-3-12)28-10-14(21)25-9-15(28)22/h2-5,8,14-15,25H,6-7,9-10,23H2,1H3,(H,24,29).
What are the key properties of 7-amino-N-[2-[4-(2,5-difluoropiperazin-1-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
7-amino-N-[2-[4-(2,5-difluoropiperazin-1-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 2.56, 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-(2,5-difluoropiperazin-1-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 175190304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).