2-azabicyclo[2.2.1]heptan-2-yl-[4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone

C24H25N5OS — CID 45167302

IUPAC2-azabicyclo[2.2.1]heptan-2-yl-[4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1c(C(=O)N2CC3CCC2C3)sc2ncnc(NCCc3c[nH]c4ccccc34)c12
InChIInChI=1S/C24H25N5OS/c1-14-20-22(25-9-8-16-11-26-19-5-3-2-4-18(16)19)27-13-28-23(20)31-21(14)24(30)29-12-15-6-7-17(29)10-15/h2-5,11,13,15,17,26H,6-10,12H2,1H3,(H,25,27,28)
InChIKeyLGVCGJGGCKXUSJ-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.76
Rot. Bonds5

About 2-azabicyclo[2.2.1]heptan-2-yl-[4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone

2-azabicyclo[2.2.1]heptan-2-yl-[4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 45167302) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptan-2-yl-[4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptan-2-yl-[4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
PubChem CID45167302
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name2-azabicyclo[2.2.1]heptan-2-yl-[4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1c(C(=O)N2CC3CCC2C3)sc2ncnc(NCCc3c[nH]c4ccccc34)c12
InChIInChI=1S/C24H25N5OS/c1-14-20-22(25-9-8-16-11-26-19-5-3-2-4-18(16)19)27-13-28-23(20)31-21(14)24(30)29-12-15-6-7-17(29)10-15/h2-5,11,13,15,17,26H,6-10,12H2,1H3,(H,25,27,28)
InChIKeyLGVCGJGGCKXUSJ-UHFFFAOYSA-N
XLogP4.76
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-azabicyclo[2.2.1]heptan-2-yl-[4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-[4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-[4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone (CID 45167302) is 2-azabicyclo[2.2.1]heptan-2-yl-[4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptan-2-yl-[4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for 2-azabicyclo[2.2.1]heptan-2-yl-[4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone is Cc1c(C(=O)N2CC3CCC2C3)sc2ncnc(NCCc3c[nH]c4ccccc34)c12.
What is the InChIKey of 2-azabicyclo[2.2.1]heptan-2-yl-[4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is LGVCGJGGCKXUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-14-20-22(25-9-8-16-11-26-19-5-3-2-4-18(16)19)27-13-28-23(20)31-21(14)24(30)29-12-15-6-7-17(29)10-15/h2-5,11,13,15,17,26H,6-10,12H2,1H3,(H,25,27,28).
What are the key properties of 2-azabicyclo[2.2.1]heptan-2-yl-[4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
2-azabicyclo[2.2.1]heptan-2-yl-[4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 431.57 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptan-2-yl-[4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 45167302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).