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

C27H24N8O4S — CID 175357402

IUPAC7-(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
SMILESC=CC(=O)N[C@H]1CCC[C@H]1N1C(=O)N(c2cnc(Oc3cncnc3)cc2C)c2ccnc3sc(C(N)=O)c1c23
InChIInChI=1S/C27H24N8O4S/c1-3-20(36)33-16-5-4-6-17(16)35-23-22-18(7-8-31-26(22)40-24(23)25(28)37)34(27(35)38)19-12-32-21(9-14(19)2)39-15-10-29-13-30-11-15/h3,7-13,16-17H,1,4-6H2,2H3,(H2,28,37)(H,33,36)/t16-,17+/m0/s1
InChIKeyIFXSQCSLLAPWAC-DLBZAZTESA-N
MW556.61 g/mol
LogP3.98
Rot. Bonds7

About 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

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 (PubChem CID 175357402) has the molecular formula C27H24N8O4S and a molecular weight of 556.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID175357402
Molecular FormulaC27H24N8O4S
Molecular Weight556.61 g/mol
Exact Mass556.16
IUPAC Name7-(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
SMILESC=CC(=O)N[C@H]1CCC[C@H]1N1C(=O)N(c2cnc(Oc3cncnc3)cc2C)c2ccnc3sc(C(N)=O)c1c23
InChIInChI=1S/C27H24N8O4S/c1-3-20(36)33-16-5-4-6-17(16)35-23-22-18(7-8-31-26(22)40-24(23)25(28)37)34(27(35)38)19-12-32-21(9-14(19)2)39-15-10-29-13-30-11-15/h3,7-13,16-17H,1,4-6H2,2H3,(H2,28,37)(H,33,36)/t16-,17+/m0/s1
InChIKeyIFXSQCSLLAPWAC-DLBZAZTESA-N
XLogP3.98
TPSA156.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.61
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N[C@H]1CCC[C@H]1N1C(=O)N(c2cnc(Oc3cncnc3)cc2C)c2ccnc3sc(C(N)=O)c1c23.
What is the InChIKey of 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?
The InChIKey is IFXSQCSLLAPWAC-DLBZAZTESA-N. The full InChI is InChI=1S/C27H24N8O4S/c1-3-20(36)33-16-5-4-6-17(16)35-23-22-18(7-8-31-26(22)40-24(23)25(28)37)34(27(35)38)19-12-32-21(9-14(19)2)39-15-10-29-13-30-11-15/h3,7-13,16-17H,1,4-6H2,2H3,(H2,28,37)(H,33,36)/t16-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 556.61 g/mol, XLogP of 3.98, 7 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-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 is sourced from PubChem (CID 175357402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).