7-(4-methyl-6-pyrimidin-5-yloxy-3-pyridinyl)-6-oxo-N-[(2S)-2-(prop-2-enoylamino)cyclopentylidene]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C27H22N8O4S — CID 142369237

IUPAC7-(4-methyl-6-pyrimidin-5-yloxy-3-pyridinyl)-6-oxo-N-[(2S)-2-(prop-2-enoylamino)cyclopentylidene]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCC/C1=N\C(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(Oc2cncnc2)cc1C
InChIInChI=1S/C27H22N8O4S/c1-3-20(36)32-16-5-4-6-17(16)33-25(37)24-23-22-18(7-8-30-26(22)40-24)35(27(38)34-23)19-12-31-21(9-14(19)2)39-15-10-28-13-29-11-15/h3,7-13,16H,1,4-6H2,2H3,(H,32,36)(H,34,38)/b33-17+/t16-/m0/s1
InChIKeyXSQZNMDRKBVKJG-VPCYJZHDSA-N
MW554.59 g/mol
LogP4.70
Rot. Bonds6

About 7-(4-methyl-6-pyrimidin-5-yloxy-3-pyridinyl)-6-oxo-N-[(2S)-2-(prop-2-enoylamino)cyclopentylidene]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(4-methyl-6-pyrimidin-5-yloxy-3-pyridinyl)-6-oxo-N-[(2S)-2-(prop-2-enoylamino)cyclopentylidene]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 142369237) has the molecular formula C27H22N8O4S and a molecular weight of 554.59 g/mol. Its IUPAC name is 7-(4-methyl-6-pyrimidin-5-yloxy-3-pyridinyl)-6-oxo-N-[(2S)-2-(prop-2-enoylamino)cyclopentylidene]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-(4-methyl-6-pyrimidin-5-yloxy-3-pyridinyl)-6-oxo-N-[(2S)-2-(prop-2-enoylamino)cyclopentylidene]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID142369237
Molecular FormulaC27H22N8O4S
Molecular Weight554.59 g/mol
Exact Mass554.15
IUPAC Name7-(4-methyl-6-pyrimidin-5-yloxy-3-pyridinyl)-6-oxo-N-[(2S)-2-(prop-2-enoylamino)cyclopentylidene]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCC/C1=N\C(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(Oc2cncnc2)cc1C
InChIInChI=1S/C27H22N8O4S/c1-3-20(36)32-16-5-4-6-17(16)33-25(37)24-23-22-18(7-8-30-26(22)40-24)35(27(38)34-23)19-12-31-21(9-14(19)2)39-15-10-28-13-29-11-15/h3,7-13,16H,1,4-6H2,2H3,(H,32,36)(H,34,38)/b33-17+/t16-/m0/s1
InChIKeyXSQZNMDRKBVKJG-VPCYJZHDSA-N
XLogP4.70
TPSA151.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-(4-methyl-6-pyrimidin-5-yloxy-3-pyridinyl)-6-oxo-N-[(2S)-2-(prop-2-enoylamino)cyclopentylidene]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Related Compounds

7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(3S)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234339
7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3S)-3-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233705
7-(4-methyl-6-pyrimidin-5-yloxy-3-pyridinyl)-6-oxo-5-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175357402
N-[(1S,2Z)-2-[3-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]oxiran-2-yl]iminocyclopentyl]prop-2-enamide
CID 142369270
7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234176
N-[(1R,2S)-2-acetamidocyclopentyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234265
N-[(1R)-2-aminocyclohexyl]-7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233680
7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233966
7-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234204
7-(2-methyl-4-pyrimidin-5-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
CID 130475639
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-3-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234146
7-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233714

Frequently Asked Questions

What is the IUPAC name of 7-(4-methyl-6-pyrimidin-5-yloxy-3-pyridinyl)-6-oxo-N-[(2S)-2-(prop-2-enoylamino)cyclopentylidene]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-(4-methyl-6-pyrimidin-5-yloxy-3-pyridinyl)-6-oxo-N-[(2S)-2-(prop-2-enoylamino)cyclopentylidene]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 142369237) is 7-(4-methyl-6-pyrimidin-5-yloxy-3-pyridinyl)-6-oxo-N-[(2S)-2-(prop-2-enoylamino)cyclopentylidene]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-(4-methyl-6-pyrimidin-5-yloxy-3-pyridinyl)-6-oxo-N-[(2S)-2-(prop-2-enoylamino)cyclopentylidene]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-(4-methyl-6-pyrimidin-5-yloxy-3-pyridinyl)-6-oxo-N-[(2S)-2-(prop-2-enoylamino)cyclopentylidene]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N[C@H]1CCC/C1=N\C(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(Oc2cncnc2)cc1C.
What is the InChIKey of 7-(4-methyl-6-pyrimidin-5-yloxy-3-pyridinyl)-6-oxo-N-[(2S)-2-(prop-2-enoylamino)cyclopentylidene]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is XSQZNMDRKBVKJG-VPCYJZHDSA-N. The full InChI is InChI=1S/C27H22N8O4S/c1-3-20(36)32-16-5-4-6-17(16)33-25(37)24-23-22-18(7-8-30-26(22)40-24)35(27(38)34-23)19-12-31-21(9-14(19)2)39-15-10-28-13-29-11-15/h3,7-13,16H,1,4-6H2,2H3,(H,32,36)(H,34,38)/b33-17+/t16-/m0/s1.
What are the key properties of 7-(4-methyl-6-pyrimidin-5-yloxy-3-pyridinyl)-6-oxo-N-[(2S)-2-(prop-2-enoylamino)cyclopentylidene]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-(4-methyl-6-pyrimidin-5-yloxy-3-pyridinyl)-6-oxo-N-[(2S)-2-(prop-2-enoylamino)cyclopentylidene]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 554.59 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methyl-6-pyrimidin-5-yloxy-3-pyridinyl)-6-oxo-N-[(2S)-2-(prop-2-enoylamino)cyclopentylidene]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 142369237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).