5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C29H27N7O4S — CID 175134193

IUPAC5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2cnc(Oc3ccccc3)nc2)C1
InChIInChI=1S/C29H27N7O4S/c1-2-20(37)36-11-10-16(14-36)35-27(39)25-22-21-18(8-9-19(30)24(21)41-25)29(32,26(38)23(22)31)15-12-33-28(34-13-15)40-17-6-4-3-5-7-17/h2-9,12-13,16,23H,1,10-11,14,30-32H2,(H,35,39)
InChIKeyZCMBOMSBACYRRQ-UHFFFAOYSA-N
MW569.65 g/mol
LogP2.37
Rot. Bonds6

About 5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175134193) has the molecular formula C29H27N7O4S and a molecular weight of 569.65 g/mol. Its IUPAC name is 5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175134193
Molecular FormulaC29H27N7O4S
Molecular Weight569.65 g/mol
Exact Mass569.18
IUPAC Name5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2cnc(Oc3ccccc3)nc2)C1
InChIInChI=1S/C29H27N7O4S/c1-2-20(37)36-11-10-16(14-36)35-27(39)25-22-21-18(8-9-19(30)24(21)41-25)29(32,26(38)23(22)31)15-12-33-28(34-13-15)40-17-6-4-3-5-7-17/h2-9,12-13,16,23H,1,10-11,14,30-32H2,(H,35,39)
InChIKeyZCMBOMSBACYRRQ-UHFFFAOYSA-N
XLogP2.37
TPSA179.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.65
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175134193) is 5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2cnc(Oc3ccccc3)nc2)C1.
What is the InChIKey of 5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is ZCMBOMSBACYRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O4S/c1-2-20(37)36-11-10-16(14-36)35-27(39)25-22-21-18(8-9-19(30)24(21)41-25)29(32,26(38)23(22)31)15-12-33-28(34-13-15)40-17-6-4-3-5-7-17/h2-9,12-13,16,23H,1,10-11,14,30-32H2,(H,35,39).
What are the key properties of 5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 569.65 g/mol, XLogP of 2.37, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175134193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).