[3-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone

C16H16N6OS2 — CID 133404612

IUPAC[3-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone
SMILESCSc1nc2ncnc(NC3CCN(C(=O)c4ccccn4)C3)c2s1
InChIInChI=1S/C16H16N6OS2/c1-24-16-21-14-12(25-16)13(18-9-19-14)20-10-5-7-22(8-10)15(23)11-4-2-3-6-17-11/h2-4,6,9-10H,5,7-8H2,1H3,(H,18,19,20)
InChIKeyYDVGLINTTKIAHE-UHFFFAOYSA-N
MW372.48 g/mol
LogP2.53
Rot. Bonds4

About [3-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone

[3-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone (PubChem CID 133404612) has the molecular formula C16H16N6OS2 and a molecular weight of 372.48 g/mol. Its IUPAC name is [3-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[3-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone
PubChem CID133404612
Molecular FormulaC16H16N6OS2
Molecular Weight372.48 g/mol
Exact Mass372.08
IUPAC Name[3-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone
SMILESCSc1nc2ncnc(NC3CCN(C(=O)c4ccccn4)C3)c2s1
InChIInChI=1S/C16H16N6OS2/c1-24-16-21-14-12(25-16)13(18-9-19-14)20-10-5-7-22(8-10)15(23)11-4-2-3-6-17-11/h2-4,6,9-10H,5,7-8H2,1H3,(H,18,19,20)
InChIKeyYDVGLINTTKIAHE-UHFFFAOYSA-N
XLogP2.53
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 133404509
[3-[(4-methyl-3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 133367516
[(3S)-3-[(2-phenylquinazolin-4-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 97016537
pyridin-2-yl-[3-(quinolin-2-ylamino)pyrrolidin-1-yl]methanone
CID 133404500
5-fluoro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
CID 133404555
[3-[[2-methyl-5-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 133367481
[4-[(3-methoxypyrazin-2-yl)amino]piperidin-1-yl]-pyridin-2-ylmethanone
CID 53185554
4-methyl-N-[(3R)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]thiophene-3-carboxamide
CID 97237121
N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]cyclopropanecarboxamide
CID 133305779
N-[(3R,4R)-3-hydroxy-1-(pyridine-2-carbonyl)piperidin-4-yl]-2-methylsulfanylbenzamide
CID 91843922
3-chloro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
CID 75433556
[(3R)-3-aminopyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 53256401

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [3-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone (CID 133404612) is [3-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [3-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [3-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone is CSc1nc2ncnc(NC3CCN(C(=O)c4ccccn4)C3)c2s1.
What is the InChIKey of [3-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is YDVGLINTTKIAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6OS2/c1-24-16-21-14-12(25-16)13(18-9-19-14)20-10-5-7-22(8-10)15(23)11-4-2-3-6-17-11/h2-4,6,9-10H,5,7-8H2,1H3,(H,18,19,20).
What are the key properties of [3-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone?
[3-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 372.48 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 133404612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).