(3-methylsulfonylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone

C19H21N5O3S2 — CID 166978540

IUPAC(3-methylsulfonylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone
SMILESC[C@H](Nc1nc(C(=O)N2CCC(S(C)(=O)=O)C2)c2sccc2n1)c1cccnc1
InChIInChI=1S/C19H21N5O3S2/c1-12(13-4-3-7-20-10-13)21-19-22-15-6-9-28-17(15)16(23-19)18(25)24-8-5-14(11-24)29(2,26)27/h3-4,6-7,9-10,12,14H,5,8,11H2,1-2H3,(H,21,22,23)/t12-,14?/m0/s1
InChIKeyCFNPPZXITABBSV-NBFOIZRFSA-N
MW431.54 g/mol
LogP2.52
Rot. Bonds5

About (3-methylsulfonylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone

(3-methylsulfonylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone (PubChem CID 166978540) has the molecular formula C19H21N5O3S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (3-methylsulfonylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(3-methylsulfonylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone
PubChem CID166978540
Molecular FormulaC19H21N5O3S2
Molecular Weight431.54 g/mol
Exact Mass431.11
IUPAC Name(3-methylsulfonylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone
SMILESC[C@H](Nc1nc(C(=O)N2CCC(S(C)(=O)=O)C2)c2sccc2n1)c1cccnc1
InChIInChI=1S/C19H21N5O3S2/c1-12(13-4-3-7-20-10-13)21-19-22-15-6-9-28-17(15)16(23-19)18(25)24-8-5-14(11-24)29(2,26)27/h3-4,6-7,9-10,12,14H,5,8,11H2,1-2H3,(H,21,22,23)/t12-,14?/m0/s1
InChIKeyCFNPPZXITABBSV-NBFOIZRFSA-N
XLogP2.52
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 25230181
[(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
CID 146418401
ethane;1-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 142540161
ethane;[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 142540416
azetidin-1-yl-[6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;ethane
CID 142540212
(3-aminoazetidin-1-yl)-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidin-4-yl]methanone;ethane
CID 142540525
[2-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanol
CID 166978521
1-cyclopentyl-3-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea
CID 146418398
ethane;N-(1-pyridin-3-ylpropyl)-2-(1-pyridin-3-ylpropylamino)thieno[3,2-d]pyrimidine-4-carboxamide
CID 142540083
tert-butyl 2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]acetate
CID 163439421
[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
ethane;[2-[1-(5-fluoro-3-pyridinyl)ethylamino]-6-methylthieno[3,2-d]pyrimidin-4-yl]-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 142540099

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone?
The IUPAC name of (3-methylsulfonylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone (CID 166978540) is (3-methylsulfonylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone.
What is the SMILES notation for (3-methylsulfonylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone?
The canonical SMILES for (3-methylsulfonylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone is C[C@H](Nc1nc(C(=O)N2CCC(S(C)(=O)=O)C2)c2sccc2n1)c1cccnc1.
What is the InChIKey of (3-methylsulfonylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone?
The InChIKey is CFNPPZXITABBSV-NBFOIZRFSA-N. The full InChI is InChI=1S/C19H21N5O3S2/c1-12(13-4-3-7-20-10-13)21-19-22-15-6-9-28-17(15)16(23-19)18(25)24-8-5-14(11-24)29(2,26)27/h3-4,6-7,9-10,12,14H,5,8,11H2,1-2H3,(H,21,22,23)/t12-,14?/m0/s1.
What are the key properties of (3-methylsulfonylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone?
(3-methylsulfonylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone has a molecular weight of 431.54 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone is sourced from PubChem (CID 166978540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).