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

C24H27N7OS — CID 153281474

IUPAC7-amino-N-[(2S)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1cnc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C4)N5)c(C#N)c3)sc2n1
InChIInChI=1S/C24H27N7OS/c1-13(9-28-23(32)22-20(26)21-24(33-22)29-14(2)10-27-21)15-3-6-19(16(7-15)8-25)31-11-17-4-5-18(12-31)30-17/h3,6-7,10,13,17-18,30H,4-5,9,11-12,26H2,1-2H3,(H,28,32)/t13-,17?,18?/m1/s1
InChIKeyIUDBVIYRVHSGCE-NLNFPOJYSA-N
MW461.60 g/mol
LogP2.93
Rot. Bonds5

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

7-amino-N-[(2S)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 153281474) has the molecular formula C24H27N7OS and a molecular weight of 461.60 g/mol. Its IUPAC name is 7-amino-N-[(2S)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

Compound Name7-amino-N-[(2S)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
PubChem CID153281474
Molecular FormulaC24H27N7OS
Molecular Weight461.60 g/mol
Exact Mass461.20
IUPAC Name7-amino-N-[(2S)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
SMILESCc1cnc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C4)N5)c(C#N)c3)sc2n1
InChIInChI=1S/C24H27N7OS/c1-13(9-28-23(32)22-20(26)21-24(33-22)29-14(2)10-27-21)15-3-6-19(16(7-15)8-25)31-11-17-4-5-18(12-31)30-17/h3,6-7,10,13,17-18,30H,4-5,9,11-12,26H2,1-2H3,(H,28,32)/t13-,17?,18?/m1/s1
InChIKeyIUDBVIYRVHSGCE-NLNFPOJYSA-N
XLogP2.93
TPSA119.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[(2S)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
The IUPAC name of 7-amino-N-[(2S)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide (CID 153281474) is 7-amino-N-[(2S)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide.
What is the SMILES notation for 7-amino-N-[(2S)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
The canonical SMILES for 7-amino-N-[(2S)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide is Cc1cnc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C4)N5)c(C#N)c3)sc2n1.
What is the InChIKey of 7-amino-N-[(2S)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is IUDBVIYRVHSGCE-NLNFPOJYSA-N. The full InChI is InChI=1S/C24H27N7OS/c1-13(9-28-23(32)22-20(26)21-24(33-22)29-14(2)10-27-21)15-3-6-19(16(7-15)8-25)31-11-17-4-5-18(12-31)30-17/h3,6-7,10,13,17-18,30H,4-5,9,11-12,26H2,1-2H3,(H,28,32)/t13-,17?,18?/m1/s1.
What are the key properties of 7-amino-N-[(2S)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
7-amino-N-[(2S)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 461.60 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[(2S)-2-[3-cyano-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 153281474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).