[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-(4-fluorophenyl)methanone

C24H22FN7O2S — CID 56838699

IUPAC[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-(4-fluorophenyl)methanone
SMILESNc1ncc(-c2nc(N3CCOCC3)c3sc4c(c3n2)CN(C(=O)c2ccc(F)cc2)CC4)cn1
InChIInChI=1S/C24H22FN7O2S/c25-16-3-1-14(2-4-16)23(33)32-6-5-18-17(13-32)19-20(35-18)22(31-7-9-34-10-8-31)30-21(29-19)15-11-27-24(26)28-12-15/h1-4,11-12H,5-10,13H2,(H2,26,27,28)
InChIKeyWRUULXYPAGSLCF-UHFFFAOYSA-N
MW491.55 g/mol
LogP2.90
Rot. Bonds3

About [4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-(4-fluorophenyl)methanone

[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-(4-fluorophenyl)methanone (PubChem CID 56838699) has the molecular formula C24H22FN7O2S and a molecular weight of 491.55 g/mol. Its IUPAC name is [4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-(4-fluorophenyl)methanone
PubChem CID56838699
Molecular FormulaC24H22FN7O2S
Molecular Weight491.55 g/mol
Exact Mass491.15
IUPAC Name[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-(4-fluorophenyl)methanone
SMILESNc1ncc(-c2nc(N3CCOCC3)c3sc4c(c3n2)CN(C(=O)c2ccc(F)cc2)CC4)cn1
InChIInChI=1S/C24H22FN7O2S/c25-16-3-1-14(2-4-16)23(33)32-6-5-18-17(13-32)19-20(35-18)22(31-7-9-34-10-8-31)30-21(29-19)15-11-27-24(26)28-12-15/h1-4,11-12H,5-10,13H2,(H2,26,27,28)
InChIKeyWRUULXYPAGSLCF-UHFFFAOYSA-N
XLogP2.90
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-(4-fluorophenyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

ethyl 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-tetraene-4-carboxylate
CID 56838921
[3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 59829336
3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]benzoic acid
CID 25109374
5-[6-(2-fluoro-4-pyridinyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 59829258
[4-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 59829431
5-(2-methyl-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)pyrimidin-2-amine
CID 143782763
3-[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-(2-hydroxyethyl)benzamide
CID 59829345
(2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;hydrochloride
CID 57402096
1-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethenol
CID 89235079
3-(6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)phenol
CID 56838481
5-[7-methyl-4-morpholin-4-yl-6-(6-thiomorpholin-4-yl-3-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 143695009
4-[2-(2-aminopyrimidin-5-yl)-7-methyl-6-[4-[2-(sulfinatoamino)ethyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 118914310

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-(4-fluorophenyl)methanone (CID 56838699) is [4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-(4-fluorophenyl)methanone is Nc1ncc(-c2nc(N3CCOCC3)c3sc4c(c3n2)CN(C(=O)c2ccc(F)cc2)CC4)cn1.
What is the InChIKey of [4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-(4-fluorophenyl)methanone?
The InChIKey is WRUULXYPAGSLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2S/c25-16-3-1-14(2-4-16)23(33)32-6-5-18-17(13-32)19-20(35-18)22(31-7-9-34-10-8-31)30-21(29-19)15-11-27-24(26)28-12-15/h1-4,11-12H,5-10,13H2,(H2,26,27,28).
What are the key properties of [4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-(4-fluorophenyl)methanone?
[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-(4-fluorophenyl)methanone has a molecular weight of 491.55 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 56838699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).