2-[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]acetonitrile

C12H13ClN4OS — CID 176866754

IUPAC2-[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]acetonitrile
SMILESN#CCC1(Nc2nc(Cl)nc3c2[S@](=O)CC3)CCC1
InChIInChI=1S/C12H13ClN4OS/c13-11-15-8-2-7-19(18)9(8)10(16-11)17-12(5-6-14)3-1-4-12/h1-5,7H2,(H,15,16,17)/t19-/m1/s1
InChIKeyOLPBENMYHAZUOX-LJQANCHMSA-N
MW296.78 g/mol
LogP2.04
Rot. Bonds3

About 2-[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]acetonitrile

2-[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]acetonitrile (PubChem CID 176866754) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]acetonitrile
PubChem CID176866754
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name2-[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]acetonitrile
SMILESN#CCC1(Nc2nc(Cl)nc3c2[S@](=O)CC3)CCC1
InChIInChI=1S/C12H13ClN4OS/c13-11-15-8-2-7-19(18)9(8)10(16-11)17-12(5-6-14)3-1-4-12/h1-5,7H2,(H,15,16,17)/t19-/m1/s1
InChIKeyOLPBENMYHAZUOX-LJQANCHMSA-N
XLogP2.04
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]acetonitrile with MolForge

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Related Compounds

2-chloro-N-(1-methylcyclopentyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 174158633
2-chloro-N-ethyl-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 155355327
(E)-3-[[1-[(2-tert-butyl-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methylamino]-3-(methylamino)prop-2-enenitrile
CID 176866981
[1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol;4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzonitrile
CID 158535397
[1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868875
[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868918
[1-[[2-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866487
[1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866638
[1-[[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866603
4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile
CID 25267792
[1-[[2-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176869013
[1-[[2-[2-(5-chloropyrimidin-2-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866456

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]acetonitrile?
The IUPAC name of 2-[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]acetonitrile (CID 176866754) is 2-[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]acetonitrile.
What is the SMILES notation for 2-[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]acetonitrile?
The canonical SMILES for 2-[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]acetonitrile is N#CCC1(Nc2nc(Cl)nc3c2[S@](=O)CC3)CCC1.
What is the InChIKey of 2-[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]acetonitrile?
The InChIKey is OLPBENMYHAZUOX-LJQANCHMSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c13-11-15-8-2-7-19(18)9(8)10(16-11)17-12(5-6-14)3-1-4-12/h1-5,7H2,(H,15,16,17)/t19-/m1/s1.
What are the key properties of 2-[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]acetonitrile?
2-[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]acetonitrile has a molecular weight of 296.78 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(5R)-2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]acetonitrile is sourced from PubChem (CID 176866754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).