(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

C21H19N7O3S — CID 142498688

IUPAC(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4c(c3)OCO4)cn2)c2ccsc2n1
InChIInChI=1S/C21H19N7O3S/c22-18(29)14-2-1-6-28(14)21-25-19(13-5-7-32-20(13)26-21)24-17-9-27(10-23-17)12-3-4-15-16(8-12)31-11-30-15/h3-5,7-10,14H,1-2,6,11H2,(H2,22,29)(H,24,25,26)/t14-/m0/s1
InChIKeyLAKDJSKNERSLMT-AWEZNQCLSA-N
MW449.50 g/mol
LogP2.80
Rot. Bonds5

About (2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 142498688) has the molecular formula C21H19N7O3S and a molecular weight of 449.50 g/mol. Its IUPAC name is (2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID142498688
Molecular FormulaC21H19N7O3S
Molecular Weight449.50 g/mol
Exact Mass449.13
IUPAC Name(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4c(c3)OCO4)cn2)c2ccsc2n1
InChIInChI=1S/C21H19N7O3S/c22-18(29)14-2-1-6-28(14)21-25-19(13-5-7-32-20(13)26-21)24-17-9-27(10-23-17)12-3-4-15-16(8-12)31-11-30-15/h3-5,7-10,14H,1-2,6,11H2,(H2,22,29)(H,24,25,26)/t14-/m0/s1
InChIKeyLAKDJSKNERSLMT-AWEZNQCLSA-N
XLogP2.80
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 142498688) is (2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4c(c3)OCO4)cn2)c2ccsc2n1.
What is the InChIKey of (2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is LAKDJSKNERSLMT-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19N7O3S/c22-18(29)14-2-1-6-28(14)21-25-19(13-5-7-32-20(13)26-21)24-17-9-27(10-23-17)12-3-4-15-16(8-12)31-11-30-15/h3-5,7-10,14H,1-2,6,11H2,(H2,22,29)(H,24,25,26)/t14-/m0/s1.
What are the key properties of (2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[1-(1,3-benzodioxol-5-yl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142498688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).