[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-morpholin-4-ylmethanone

C21H18N4O2S — CID 66549150

IUPAC[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-morpholin-4-ylmethanone
SMILESNc1ncnc2c1sc1cc(-c3cccc(C(=O)N4CCOCC4)c3)ccc12
InChIInChI=1S/C21H18N4O2S/c22-20-19-18(23-12-24-20)16-5-4-14(11-17(16)28-19)13-2-1-3-15(10-13)21(26)25-6-8-27-9-7-25/h1-5,10-12H,6-9H2,(H2,22,23,24)
InChIKeyOBYKHWMPAUTOMT-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.57
Rot. Bonds2

About [3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-morpholin-4-ylmethanone

[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-morpholin-4-ylmethanone (PubChem CID 66549150) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is [3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-morpholin-4-ylmethanone
PubChem CID66549150
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-morpholin-4-ylmethanone
SMILESNc1ncnc2c1sc1cc(-c3cccc(C(=O)N4CCOCC4)c3)ccc12
InChIInChI=1S/C21H18N4O2S/c22-20-19-18(23-12-24-20)16-5-4-14(11-17(16)28-19)13-2-1-3-15(10-13)21(26)25-6-8-27-9-7-25/h1-5,10-12H,6-9H2,(H2,22,23,24)
InChIKeyOBYKHWMPAUTOMT-UHFFFAOYSA-N
XLogP3.57
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-(2-(2-Aminopyrimidin-5-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)phenyl)(4-methylpiperazin-1-yl)methanone
CID 25109378
[4-[4-[3-(Dimethylamino)propylamino]-2-(methylamino)thieno[3,2-d]pyrimidin-6-yl]phenyl]-morpholino-methanone
CID 76310737
(3-(2-(2-Aminopyrimidin-5-yl)-7-methyl-4-morpholinothieno[3,2-d]pyrimidin-6-yl)phenyl)(4-methylpiperazin-1-yl)methanone
CID 46886410
N1-(2-(1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl)ethyl)-N3-ethylisophthalamide
CID 71655060
3-N-[2-[4-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1-N-ethylbenzene-1,3-dicarboxamide
CID 71655061
N-[4-methyl-3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 90442620
[1-(9-Fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 5309565
Propan-2-yl 4-[[7-[4-[methoxy(methyl)carbamoyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
CID 137657254
4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 168271285
(4-Methylphenyl)[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazino]methanone
CID 2808482
N-cyclopropyl-3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]benzamide
CID 52931894
3-(4-Amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)benzamide
CID 66549529

Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-morpholin-4-ylmethanone (CID 66549150) is [3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-morpholin-4-ylmethanone is Nc1ncnc2c1sc1cc(-c3cccc(C(=O)N4CCOCC4)c3)ccc12.
What is the InChIKey of [3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-morpholin-4-ylmethanone?
The InChIKey is OBYKHWMPAUTOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c22-20-19-18(23-12-24-20)16-5-4-14(11-17(16)28-19)13-2-1-3-15(10-13)21(26)25-6-8-27-9-7-25/h1-5,10-12H,6-9H2,(H2,22,23,24).
What are the key properties of [3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-morpholin-4-ylmethanone?
[3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-morpholin-4-ylmethanone has a molecular weight of 390.47 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 66549150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).