7-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide

C23H27FN6OS — CID 139578253

IUPAC7-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1cnc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C4)N5)c(F)c3)sc2n1
InChIInChI=1S/C23H27FN6OS/c1-12(8-27-22(31)21-19(25)20-23(32-21)28-13(2)9-26-20)14-3-6-18(17(24)7-14)30-10-15-4-5-16(11-30)29-15/h3,6-7,9,12,15-16,29H,4-5,8,10-11,25H2,1-2H3,(H,27,31)/t12-,15?,16?/m1/s1
InChIKeyHGSLLSJZVGUOGE-UWTIGNOOSA-N
MW454.58 g/mol
LogP3.20
Rot. Bonds5

About 7-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide

7-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 139578253) has the molecular formula C23H27FN6OS and a molecular weight of 454.58 g/mol. Its IUPAC name is 7-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

Compound Name7-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
PubChem CID139578253
Molecular FormulaC23H27FN6OS
Molecular Weight454.58 g/mol
Exact Mass454.20
IUPAC Name7-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1cnc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C4)N5)c(F)c3)sc2n1
InChIInChI=1S/C23H27FN6OS/c1-12(8-27-22(31)21-19(25)20-23(32-21)28-13(2)9-26-20)14-3-6-18(17(24)7-14)30-10-15-4-5-16(11-30)29-15/h3,6-7,9,12,15-16,29H,4-5,8,10-11,25H2,1-2H3,(H,27,31)/t12-,15?,16?/m1/s1
InChIKeyHGSLLSJZVGUOGE-UWTIGNOOSA-N
XLogP3.20
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-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-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
The IUPAC name of 7-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide (CID 139578253) is 7-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide.
What is the SMILES notation for 7-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
The canonical SMILES for 7-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide is Cc1cnc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C4)N5)c(F)c3)sc2n1.
What is the InChIKey of 7-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is HGSLLSJZVGUOGE-UWTIGNOOSA-N. The full InChI is InChI=1S/C23H27FN6OS/c1-12(8-27-22(31)21-19(25)20-23(32-21)28-13(2)9-26-20)14-3-6-18(17(24)7-14)30-10-15-4-5-16(11-30)29-15/h3,6-7,9,12,15-16,29H,4-5,8,10-11,25H2,1-2H3,(H,27,31)/t12-,15?,16?/m1/s1.
What are the key properties of 7-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
7-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 139578253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).