ethyl 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate

C33H39N7O4 — CID 129206465

IUPACethyl 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)OCC)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C33H39N7O4/c1-7-29(41)35-25-17-26(28(43-6)18-27(25)39(5)16-15-38(3)4)36-33-34-19-23(32(42)44-8-2)30(37-33)24-20-40-14-10-12-21-11-9-13-22(24)31(21)40/h7,9,11,13,17-20H,1,8,10,12,14-16H2,2-6H3,(H,35,41)(H,34,36,37)
InChIKeyGFKQINRAIVSLMU-UHFFFAOYSA-N
MW597.72 g/mol
LogP5.10
Rot. Bonds12

About ethyl 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate

ethyl 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate (PubChem CID 129206465) has the molecular formula C33H39N7O4 and a molecular weight of 597.72 g/mol. Its IUPAC name is ethyl 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
PubChem CID129206465
Molecular FormulaC33H39N7O4
Molecular Weight597.72 g/mol
Exact Mass597.31
IUPAC Nameethyl 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)OCC)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C33H39N7O4/c1-7-29(41)35-25-17-26(28(43-6)18-27(25)39(5)16-15-38(3)4)36-33-34-19-23(32(42)44-8-2)30(37-33)24-20-40-14-10-12-21-11-9-13-22(24)31(21)40/h7,9,11,13,17-20H,1,8,10,12,14-16H2,2-6H3,(H,35,41)(H,34,36,37)
InChIKeyGFKQINRAIVSLMU-UHFFFAOYSA-N
XLogP5.10
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate (CID 129206465) is ethyl 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OCC)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of ethyl 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate?
The InChIKey is GFKQINRAIVSLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O4/c1-7-29(41)35-25-17-26(28(43-6)18-27(25)39(5)16-15-38(3)4)36-33-34-19-23(32(42)44-8-2)30(37-33)24-20-40-14-10-12-21-11-9-13-22(24)31(21)40/h7,9,11,13,17-20H,1,8,10,12,14-16H2,2-6H3,(H,35,41)(H,34,36,37).
What are the key properties of ethyl 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate?
ethyl 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate has a molecular weight of 597.72 g/mol, XLogP of 5.10, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 129206465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).