5,7,11-triamino-7-(2-methyl-4-pyrimidin-2-yloxyphenyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C31H31N7O4S — CID 175140313

IUPAC5,7,11-triamino-7-(2-methyl-4-pyrimidin-2-yloxyphenyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCC[C@H]1NC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1ccc(Oc2ncccn2)cc1C
InChIInChI=1S/C31H31N7O4S/c1-3-22(39)37-20-6-4-7-21(20)38-29(41)27-24-23-18(10-11-19(32)26(23)43-27)31(34,28(40)25(24)33)17-9-8-16(14-15(17)2)42-30-35-12-5-13-36-30/h3,5,8-14,20-21,25H,1,4,6-7,32-34H2,2H3,(H,37,39)(H,38,41)/t20-,21+,25?,31?/m0/s1
InChIKeyDMZVFGKSZLDRLV-XGVUQYQMSA-N
MW597.70 g/mol
LogP3.11
Rot. Bonds7

About 5,7,11-triamino-7-(2-methyl-4-pyrimidin-2-yloxyphenyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-7-(2-methyl-4-pyrimidin-2-yloxyphenyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175140313) has the molecular formula C31H31N7O4S and a molecular weight of 597.70 g/mol. Its IUPAC name is 5,7,11-triamino-7-(2-methyl-4-pyrimidin-2-yloxyphenyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name5,7,11-triamino-7-(2-methyl-4-pyrimidin-2-yloxyphenyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175140313
Molecular FormulaC31H31N7O4S
Molecular Weight597.70 g/mol
Exact Mass597.22
IUPAC Name5,7,11-triamino-7-(2-methyl-4-pyrimidin-2-yloxyphenyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCC[C@H]1NC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1ccc(Oc2ncccn2)cc1C
InChIInChI=1S/C31H31N7O4S/c1-3-22(39)37-20-6-4-7-21(20)38-29(41)27-24-23-18(10-11-19(32)26(23)43-27)31(34,28(40)25(24)33)17-9-8-16(14-15(17)2)42-30-35-12-5-13-36-30/h3,5,8-14,20-21,25H,1,4,6-7,32-34H2,2H3,(H,37,39)(H,38,41)/t20-,21+,25?,31?/m0/s1
InChIKeyDMZVFGKSZLDRLV-XGVUQYQMSA-N
XLogP3.11
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 ≤ 53.11
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-7-(2-methyl-4-pyrimidin-2-yloxyphenyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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-7-(2-methyl-4-pyrimidin-2-yloxyphenyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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-7-(2-methyl-4-pyrimidin-2-yloxyphenyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175140313) is 5,7,11-triamino-7-(2-methyl-4-pyrimidin-2-yloxyphenyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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-7-(2-methyl-4-pyrimidin-2-yloxyphenyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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-7-(2-methyl-4-pyrimidin-2-yloxyphenyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[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]1NC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1ccc(Oc2ncccn2)cc1C.
What is the InChIKey of 5,7,11-triamino-7-(2-methyl-4-pyrimidin-2-yloxyphenyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is DMZVFGKSZLDRLV-XGVUQYQMSA-N. The full InChI is InChI=1S/C31H31N7O4S/c1-3-22(39)37-20-6-4-7-21(20)38-29(41)27-24-23-18(10-11-19(32)26(23)43-27)31(34,28(40)25(24)33)17-9-8-16(14-15(17)2)42-30-35-12-5-13-36-30/h3,5,8-14,20-21,25H,1,4,6-7,32-34H2,2H3,(H,37,39)(H,38,41)/t20-,21+,25?,31?/m0/s1.
What are the key properties of 5,7,11-triamino-7-(2-methyl-4-pyrimidin-2-yloxyphenyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
5,7,11-triamino-7-(2-methyl-4-pyrimidin-2-yloxyphenyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-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 3.11, 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-7-(2-methyl-4-pyrimidin-2-yloxyphenyl)-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175140313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).