3-amino-N-[(2R)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C25H28N6OS — CID 153311061

IUPAC3-amino-N-[(2R)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NC[C@H](C)c3ccc(N4CC5CCC(C4)N5)c(C#N)c3)sc2n1
InChIInChI=1S/C25H28N6OS/c1-14(11-28-24(32)23-22(27)20-7-3-15(2)29-25(20)33-23)16-4-8-21(17(9-16)10-26)31-12-18-5-6-19(13-31)30-18/h3-4,7-9,14,18-19,30H,5-6,11-13,27H2,1-2H3,(H,28,32)/t14-,18?,19?/m0/s1
InChIKeyNSXWVLYZUZRLNB-YCMKEVRSSA-N
MW460.61 g/mol
LogP3.53
Rot. Bonds5

About 3-amino-N-[(2R)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[(2R)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 153311061) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is 3-amino-N-[(2R)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(2R)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID153311061
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC Name3-amino-N-[(2R)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NC[C@H](C)c3ccc(N4CC5CCC(C4)N5)c(C#N)c3)sc2n1
InChIInChI=1S/C25H28N6OS/c1-14(11-28-24(32)23-22(27)20-7-3-15(2)29-25(20)33-23)16-4-8-21(17(9-16)10-26)31-12-18-5-6-19(13-31)30-18/h3-4,7-9,14,18-19,30H,5-6,11-13,27H2,1-2H3,(H,28,32)/t14-,18?,19?/m0/s1
InChIKeyNSXWVLYZUZRLNB-YCMKEVRSSA-N
XLogP3.53
TPSA107.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-amino-N-[(2R)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2R)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[(2R)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 153311061) is 3-amino-N-[(2R)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(2R)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(2R)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)NC[C@H](C)c3ccc(N4CC5CCC(C4)N5)c(C#N)c3)sc2n1.
What is the InChIKey of 3-amino-N-[(2R)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is NSXWVLYZUZRLNB-YCMKEVRSSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-14(11-28-24(32)23-22(27)20-7-3-15(2)29-25(20)33-23)16-4-8-21(17(9-16)10-26)31-12-18-5-6-19(13-31)30-18/h3-4,7-9,14,18-19,30H,5-6,11-13,27H2,1-2H3,(H,28,32)/t14-,18?,19?/m0/s1.
What are the key properties of 3-amino-N-[(2R)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[(2R)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 460.61 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2R)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 153311061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).