5,7,11-triamino-7-(2-methyl-6-pyrimidin-2-yloxy-3-pyridinyl)-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

C30H30N8O4S — CID 175134826

IUPAC5,7,11-triamino-7-(2-methyl-6-pyrimidin-2-yloxy-3-pyridinyl)-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)nc1C
InChIInChI=1S/C30H30N8O4S/c1-3-20(39)37-18-6-4-7-19(18)38-28(41)26-23-22-16(8-10-17(31)25(22)43-26)30(33,27(40)24(23)32)15-9-11-21(36-14(15)2)42-29-34-12-5-13-35-29/h3,5,8-13,18-19,24H,1,4,6-7,31-33H2,2H3,(H,37,39)(H,38,41)/t18-,19+,24?,30?/m0/s1
InChIKeyLAKGQMZZLDPKNW-XSSSOKCWSA-N
MW598.69 g/mol
LogP2.51
Rot. Bonds7

About 5,7,11-triamino-7-(2-methyl-6-pyrimidin-2-yloxy-3-pyridinyl)-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-6-pyrimidin-2-yloxy-3-pyridinyl)-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 175134826) has the molecular formula C30H30N8O4S and a molecular weight of 598.69 g/mol. Its IUPAC name is 5,7,11-triamino-7-(2-methyl-6-pyrimidin-2-yloxy-3-pyridinyl)-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-6-pyrimidin-2-yloxy-3-pyridinyl)-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 CID175134826
Molecular FormulaC30H30N8O4S
Molecular Weight598.69 g/mol
Exact Mass598.21
IUPAC Name5,7,11-triamino-7-(2-methyl-6-pyrimidin-2-yloxy-3-pyridinyl)-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)nc1C
InChIInChI=1S/C30H30N8O4S/c1-3-20(39)37-18-6-4-7-19(18)38-28(41)26-23-22-16(8-10-17(31)25(22)43-26)30(33,27(40)24(23)32)15-9-11-21(36-14(15)2)42-29-34-12-5-13-35-29/h3,5,8-13,18-19,24H,1,4,6-7,31-33H2,2H3,(H,37,39)(H,38,41)/t18-,19+,24?,30?/m0/s1
InChIKeyLAKGQMZZLDPKNW-XSSSOKCWSA-N
XLogP2.51
TPSA201.23 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.69
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-6-pyrimidin-2-yloxy-3-pyridinyl)-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-6-pyrimidin-2-yloxy-3-pyridinyl)-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-6-pyrimidin-2-yloxy-3-pyridinyl)-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 175134826) is 5,7,11-triamino-7-(2-methyl-6-pyrimidin-2-yloxy-3-pyridinyl)-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-6-pyrimidin-2-yloxy-3-pyridinyl)-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-6-pyrimidin-2-yloxy-3-pyridinyl)-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)nc1C.
What is the InChIKey of 5,7,11-triamino-7-(2-methyl-6-pyrimidin-2-yloxy-3-pyridinyl)-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 LAKGQMZZLDPKNW-XSSSOKCWSA-N. The full InChI is InChI=1S/C30H30N8O4S/c1-3-20(39)37-18-6-4-7-19(18)38-28(41)26-23-22-16(8-10-17(31)25(22)43-26)30(33,27(40)24(23)32)15-9-11-21(36-14(15)2)42-29-34-12-5-13-35-29/h3,5,8-13,18-19,24H,1,4,6-7,31-33H2,2H3,(H,37,39)(H,38,41)/t18-,19+,24?,30?/m0/s1.
What are the key properties of 5,7,11-triamino-7-(2-methyl-6-pyrimidin-2-yloxy-3-pyridinyl)-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-6-pyrimidin-2-yloxy-3-pyridinyl)-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 598.69 g/mol, XLogP of 2.51, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-7-(2-methyl-6-pyrimidin-2-yloxy-3-pyridinyl)-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 175134826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).