5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-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

C30H29N7O4S — CID 175146203

IUPAC5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-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)c1cnc(Oc2ccccc2)nc1
InChIInChI=1S/C30H29N7O4S/c1-2-21(38)36-19-9-6-10-20(19)37-28(40)26-23-22-17(11-12-18(31)25(22)42-26)30(33,27(39)24(23)32)15-13-34-29(35-14-15)41-16-7-4-3-5-8-16/h2-5,7-8,11-14,19-20,24H,1,6,9-10,31-33H2,(H,36,38)(H,37,40)/t19-,20+,24?,30?/m0/s1
InChIKeyJPAYJVYOTPMWRM-UHYZMHTGSA-N
MW583.67 g/mol
LogP2.80
Rot. Bonds7

About 5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-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-6-oxo-7-(2-phenoxypyrimidin-5-yl)-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 175146203) has the molecular formula C30H29N7O4S and a molecular weight of 583.67 g/mol. Its IUPAC name is 5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-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-6-oxo-7-(2-phenoxypyrimidin-5-yl)-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 CID175146203
Molecular FormulaC30H29N7O4S
Molecular Weight583.67 g/mol
Exact Mass583.20
IUPAC Name5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-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)c1cnc(Oc2ccccc2)nc1
InChIInChI=1S/C30H29N7O4S/c1-2-21(38)36-19-9-6-10-20(19)37-28(40)26-23-22-17(11-12-18(31)25(22)42-26)30(33,27(39)24(23)32)15-13-34-29(35-14-15)41-16-7-4-3-5-8-16/h2-5,7-8,11-14,19-20,24H,1,6,9-10,31-33H2,(H,36,38)(H,37,40)/t19-,20+,24?,30?/m0/s1
InChIKeyJPAYJVYOTPMWRM-UHYZMHTGSA-N
XLogP2.80
TPSA188.34 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 52.80
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)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-6-oxo-7-(2-phenoxypyrimidin-5-yl)-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-6-oxo-7-(2-phenoxypyrimidin-5-yl)-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 175146203) is 5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-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-6-oxo-7-(2-phenoxypyrimidin-5-yl)-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-6-oxo-7-(2-phenoxypyrimidin-5-yl)-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)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)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is JPAYJVYOTPMWRM-UHYZMHTGSA-N. The full InChI is InChI=1S/C30H29N7O4S/c1-2-21(38)36-19-9-6-10-20(19)37-28(40)26-23-22-17(11-12-18(31)25(22)42-26)30(33,27(39)24(23)32)15-13-34-29(35-14-15)41-16-7-4-3-5-8-16/h2-5,7-8,11-14,19-20,24H,1,6,9-10,31-33H2,(H,36,38)(H,37,40)/t19-,20+,24?,30?/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)cyclopentyl]-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)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 583.67 g/mol, XLogP of 2.80, 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)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175146203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).