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

C31H31N7O4S — CID 175146385

IUPAC5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCCC[C@H]1NC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1cnc(Oc2ccccc2)nc1
InChIInChI=1S/C31H31N7O4S/c1-2-22(39)37-20-10-6-7-11-21(20)38-29(41)27-24-23-18(12-13-19(32)26(23)43-27)31(34,28(40)25(24)33)16-14-35-30(36-15-16)42-17-8-4-3-5-9-17/h2-5,8-9,12-15,20-21,25H,1,6-7,10-11,32-34H2,(H,37,39)(H,38,41)/t20-,21+,25?,31?/m0/s1
InChIKeyHUESGJKICXNWSH-XGVUQYQMSA-N
MW597.70 g/mol
LogP3.19
Rot. Bonds7

About 5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-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-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175146385) has the molecular formula C31H31N7O4S and a molecular weight of 597.70 g/mol. Its IUPAC name is 5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-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-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175146385
Molecular FormulaC31H31N7O4S
Molecular Weight597.70 g/mol
Exact Mass597.22
IUPAC Name5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCCC[C@H]1NC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1cnc(Oc2ccccc2)nc1
InChIInChI=1S/C31H31N7O4S/c1-2-22(39)37-20-10-6-7-11-21(20)38-29(41)27-24-23-18(12-13-19(32)26(23)43-27)31(34,28(40)25(24)33)16-14-35-30(36-15-16)42-17-8-4-3-5-9-17/h2-5,8-9,12-15,20-21,25H,1,6-7,10-11,32-34H2,(H,37,39)(H,38,41)/t20-,21+,25?,31?/m0/s1
InChIKeyHUESGJKICXNWSH-XGVUQYQMSA-N
XLogP3.19
TPSA188.34 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.70
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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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-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-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-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175146385) is 5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-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-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-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-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N[C@H]1CCCC[C@H]1NC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1cnc(Oc2ccccc2)nc1.
What is the InChIKey of 5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is HUESGJKICXNWSH-XGVUQYQMSA-N. The full InChI is InChI=1S/C31H31N7O4S/c1-2-22(39)37-20-10-6-7-11-21(20)38-29(41)27-24-23-18(12-13-19(32)26(23)43-27)31(34,28(40)25(24)33)16-14-35-30(36-15-16)42-17-8-4-3-5-9-17/h2-5,8-9,12-15,20-21,25H,1,6-7,10-11,32-34H2,(H,37,39)(H,38,41)/t20-,21+,25?,31?/m0/s1.
What are the key properties of 5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-N-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-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-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 597.70 g/mol, XLogP of 3.19, 7 rotatable bonds, 5 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-[(1R,2S)-2-(prop-2-enoylamino)cyclohexyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175146385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).