[11-(2-aminopyrimidin-5-yl)-9-morpholin-4-yl-7-thia-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-4-yl]-(4-fluorophenyl)methanone

C23H20FN7O2S — CID 56838924

IUPAC[11-(2-aminopyrimidin-5-yl)-9-morpholin-4-yl-7-thia-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-4-yl]-(4-fluorophenyl)methanone
SMILESNc1ncc(-c2nc(N3CCOCC3)c3sc4c(c3n2)CN(C(=O)c2ccc(F)cc2)C4)cn1
InChIInChI=1S/C23H20FN7O2S/c24-15-3-1-13(2-4-15)22(32)31-11-16-17(12-31)34-19-18(16)28-20(14-9-26-23(25)27-10-14)29-21(19)30-5-7-33-8-6-30/h1-4,9-10H,5-8,11-12H2,(H2,25,26,27)
InChIKeyGDFMNHZSZBGJDL-UHFFFAOYSA-N
MW477.53 g/mol
LogP2.86
Rot. Bonds3

About [11-(2-aminopyrimidin-5-yl)-9-morpholin-4-yl-7-thia-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-4-yl]-(4-fluorophenyl)methanone

[11-(2-aminopyrimidin-5-yl)-9-morpholin-4-yl-7-thia-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-4-yl]-(4-fluorophenyl)methanone (PubChem CID 56838924) has the molecular formula C23H20FN7O2S and a molecular weight of 477.53 g/mol. Its IUPAC name is [11-(2-aminopyrimidin-5-yl)-9-morpholin-4-yl-7-thia-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-4-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[11-(2-aminopyrimidin-5-yl)-9-morpholin-4-yl-7-thia-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-4-yl]-(4-fluorophenyl)methanone
PubChem CID56838924
Molecular FormulaC23H20FN7O2S
Molecular Weight477.53 g/mol
Exact Mass477.14
IUPAC Name[11-(2-aminopyrimidin-5-yl)-9-morpholin-4-yl-7-thia-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-4-yl]-(4-fluorophenyl)methanone
SMILESNc1ncc(-c2nc(N3CCOCC3)c3sc4c(c3n2)CN(C(=O)c2ccc(F)cc2)C4)cn1
InChIInChI=1S/C23H20FN7O2S/c24-15-3-1-13(2-4-15)22(32)31-11-16-17(12-31)34-19-18(16)28-20(14-9-26-23(25)27-10-14)29-21(19)30-5-7-33-8-6-30/h1-4,9-10H,5-8,11-12H2,(H2,25,26,27)
InChIKeyGDFMNHZSZBGJDL-UHFFFAOYSA-N
XLogP2.86
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [11-(2-aminopyrimidin-5-yl)-9-morpholin-4-yl-7-thia-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-4-yl]-(4-fluorophenyl)methanone with MolForge

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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-[[3-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 164610419
N-((2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)-N-methylacetamide
CID 25109494
(3-(2-(2-Aminopyrimidin-5-yl)-7-methyl-4-morpholinothieno[3,2-d]pyrimidin-6-yl)phenyl)(4-methylpiperazin-1-yl)methanone
CID 46886410
[1-(9-Fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 5309565
4-[[3-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 164610509
N-cyclopropyl-3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]benzamide
CID 52931894
4-morpholin-4-yl-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]benzamide
CID 89596371
4-fluoro-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]benzamide
CID 89596375
2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methyl-N-(2-morpholin-4-ylethyl)thieno[3,2-d]pyrimidine-4-carboxamide
CID 153637850
US11685744, Example 84
CID 168474667
[3-(4-Amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]-morpholin-4-ylmethanone
CID 66549150

Frequently Asked Questions

What is the IUPAC name of [11-(2-aminopyrimidin-5-yl)-9-morpholin-4-yl-7-thia-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-4-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [11-(2-aminopyrimidin-5-yl)-9-morpholin-4-yl-7-thia-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-4-yl]-(4-fluorophenyl)methanone (CID 56838924) is [11-(2-aminopyrimidin-5-yl)-9-morpholin-4-yl-7-thia-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-4-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [11-(2-aminopyrimidin-5-yl)-9-morpholin-4-yl-7-thia-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-4-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [11-(2-aminopyrimidin-5-yl)-9-morpholin-4-yl-7-thia-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-4-yl]-(4-fluorophenyl)methanone is Nc1ncc(-c2nc(N3CCOCC3)c3sc4c(c3n2)CN(C(=O)c2ccc(F)cc2)C4)cn1.
What is the InChIKey of [11-(2-aminopyrimidin-5-yl)-9-morpholin-4-yl-7-thia-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is GDFMNHZSZBGJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O2S/c24-15-3-1-13(2-4-15)22(32)31-11-16-17(12-31)34-19-18(16)28-20(14-9-26-23(25)27-10-14)29-21(19)30-5-7-33-8-6-30/h1-4,9-10H,5-8,11-12H2,(H2,25,26,27).
What are the key properties of [11-(2-aminopyrimidin-5-yl)-9-morpholin-4-yl-7-thia-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-4-yl]-(4-fluorophenyl)methanone?
[11-(2-aminopyrimidin-5-yl)-9-morpholin-4-yl-7-thia-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 477.53 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(2-aminopyrimidin-5-yl)-9-morpholin-4-yl-7-thia-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-4-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 56838924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).