[2-(2-cyclohexa-1,5-dien-1-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone

C19H22N4OS — CID 142540229

IUPAC[2-(2-cyclohexa-1,5-dien-1-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1nc(NCCC2=CCCC=C2)nc2ccsc12)N1CCCC1
InChIInChI=1S/C19H22N4OS/c24-18(23-11-4-5-12-23)16-17-15(9-13-25-17)21-19(22-16)20-10-8-14-6-2-1-3-7-14/h2,6-7,9,13H,1,3-5,8,10-12H2,(H,20,21,22)
InChIKeyAVMIFZJSOPFVNT-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.01
Rot. Bonds5

About [2-(2-cyclohexa-1,5-dien-1-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone

[2-(2-cyclohexa-1,5-dien-1-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 142540229) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is [2-(2-cyclohexa-1,5-dien-1-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(2-cyclohexa-1,5-dien-1-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID142540229
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name[2-(2-cyclohexa-1,5-dien-1-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1nc(NCCC2=CCCC=C2)nc2ccsc12)N1CCCC1
InChIInChI=1S/C19H22N4OS/c24-18(23-11-4-5-12-23)16-17-15(9-13-25-17)21-19(22-16)20-10-8-14-6-2-1-3-7-14/h2,6-7,9,13H,1,3-5,8,10-12H2,(H,20,21,22)
InChIKeyAVMIFZJSOPFVNT-UHFFFAOYSA-N
XLogP4.01
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azetidin-1-yl-[2-(pyrazin-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone;ethane
CID 142540478
[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 25230181
ethane;[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 142540416
azetidin-1-yl-[2-[[(3Z)-3-(methylideneamino)hexa-3,5-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone
CID 142540064
[2-(benzylamino)thieno[3,2-d]pyrimidin-4-yl]-piperidin-1-ylmethanone;2-cyclopropyl-1-[2-(1-phenylethylamino)thieno[3,2-d]pyrimidin-4-yl]ethanone;methane
CID 163470828
ethyl 2-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidine-4-carboxylate
CID 150546337
N-[2-[[4-(thiophene-2-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]ethyl]carbamate
CID 22674399
[2-[[(2E,4E)-4-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienyl]amino]thieno[3,2-d]pyrimidin-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 166978490
ethane;N-[(3R)-1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 142540327
N-(3-cyclohexa-1,5-dien-1-ylpropyl)-2,3-dithiophen-2-ylquinoxaline-6-carboxamide
CID 142989785
(4-cyclohexa-1,5-dien-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 143702960
ethane;1-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 142540161

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyclohexa-1,5-dien-1-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(2-cyclohexa-1,5-dien-1-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone (CID 142540229) is [2-(2-cyclohexa-1,5-dien-1-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(2-cyclohexa-1,5-dien-1-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(2-cyclohexa-1,5-dien-1-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(c1nc(NCCC2=CCCC=C2)nc2ccsc12)N1CCCC1.
What is the InChIKey of [2-(2-cyclohexa-1,5-dien-1-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is AVMIFZJSOPFVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c24-18(23-11-4-5-12-23)16-17-15(9-13-25-17)21-19(22-16)20-10-8-14-6-2-1-3-7-14/h2,6-7,9,13H,1,3-5,8,10-12H2,(H,20,21,22).
What are the key properties of [2-(2-cyclohexa-1,5-dien-1-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
[2-(2-cyclohexa-1,5-dien-1-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 354.48 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyclohexa-1,5-dien-1-ylethylamino)thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 142540229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).