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

C29H28N8O4S — CID 175141833

IUPAC5,7,11-triamino-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(5-pyrimidin-2-yloxy-2-pyridinyl)-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)cn1
InChIInChI=1S/C29H28N8O4S/c1-2-20(38)36-17-5-3-6-18(17)37-27(40)25-22-21-15(8-9-16(30)24(21)42-25)29(32,26(39)23(22)31)19-10-7-14(13-35-19)41-28-33-11-4-12-34-28/h2,4,7-13,17-18,23H,1,3,5-6,30-32H2,(H,36,38)(H,37,40)/t17-,18+,23?,29?/m0/s1
InChIKeyMBLZEWUKTQKLKG-NOLHZYOLSA-N
MW584.66 g/mol
LogP2.20
Rot. Bonds7

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

5,7,11-triamino-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(5-pyrimidin-2-yloxy-2-pyridinyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175141833) has the molecular formula C29H28N8O4S and a molecular weight of 584.66 g/mol. Its IUPAC name is 5,7,11-triamino-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(5-pyrimidin-2-yloxy-2-pyridinyl)-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-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(5-pyrimidin-2-yloxy-2-pyridinyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175141833
Molecular FormulaC29H28N8O4S
Molecular Weight584.66 g/mol
Exact Mass584.20
IUPAC Name5,7,11-triamino-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(5-pyrimidin-2-yloxy-2-pyridinyl)-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)cn1
InChIInChI=1S/C29H28N8O4S/c1-2-20(38)36-17-5-3-6-18(17)37-27(40)25-22-21-15(8-9-16(30)24(21)42-25)29(32,26(39)23(22)31)19-10-7-14(13-35-19)41-28-33-11-4-12-34-28/h2,4,7-13,17-18,23H,1,3,5-6,30-32H2,(H,36,38)(H,37,40)/t17-,18+,23?,29?/m0/s1
InChIKeyMBLZEWUKTQKLKG-NOLHZYOLSA-N
XLogP2.20
TPSA201.23 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 52.20
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'}

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Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(5-pyrimidin-2-yloxy-2-pyridinyl)-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-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(5-pyrimidin-2-yloxy-2-pyridinyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175141833) is 5,7,11-triamino-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(5-pyrimidin-2-yloxy-2-pyridinyl)-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-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(5-pyrimidin-2-yloxy-2-pyridinyl)-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-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(5-pyrimidin-2-yloxy-2-pyridinyl)-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)cn1.
What is the InChIKey of 5,7,11-triamino-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(5-pyrimidin-2-yloxy-2-pyridinyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is MBLZEWUKTQKLKG-NOLHZYOLSA-N. The full InChI is InChI=1S/C29H28N8O4S/c1-2-20(38)36-17-5-3-6-18(17)37-27(40)25-22-21-15(8-9-16(30)24(21)42-25)29(32,26(39)23(22)31)19-10-7-14(13-35-19)41-28-33-11-4-12-34-28/h2,4,7-13,17-18,23H,1,3,5-6,30-32H2,(H,36,38)(H,37,40)/t17-,18+,23?,29?/m0/s1.
What are the key properties of 5,7,11-triamino-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(5-pyrimidin-2-yloxy-2-pyridinyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
5,7,11-triamino-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(5-pyrimidin-2-yloxy-2-pyridinyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 584.66 g/mol, XLogP of 2.20, 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-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-7-(5-pyrimidin-2-yloxy-2-pyridinyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175141833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).