N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide

C33H36N8O2 — CID 129222387

IUPACN-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(-c3ncco3)c(-c3cn4c5c(cccc35)CCC4)n2)c(C)cc1N(C)CCN(C)C
InChIInChI=1S/C33H36N8O2/c1-6-29(42)36-27-18-26(21(2)17-28(27)40(5)15-14-39(3)4)37-33-35-19-24(32-34-12-16-43-32)30(38-33)25-20-41-13-8-10-22-9-7-11-23(25)31(22)41/h6-7,9,11-12,16-20H,1,8,10,13-15H2,2-5H3,(H,36,42)(H,35,37,38)
InChIKeyKWSIROARAWCUCQ-UHFFFAOYSA-N
MW576.71 g/mol
LogP5.87
Rot. Bonds10

About N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide

N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide (PubChem CID 129222387) has the molecular formula C33H36N8O2 and a molecular weight of 576.71 g/mol. Its IUPAC name is N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide
PubChem CID129222387
Molecular FormulaC33H36N8O2
Molecular Weight576.71 g/mol
Exact Mass576.30
IUPAC NameN-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(-c3ncco3)c(-c3cn4c5c(cccc35)CCC4)n2)c(C)cc1N(C)CCN(C)C
InChIInChI=1S/C33H36N8O2/c1-6-29(42)36-27-18-26(21(2)17-28(27)40(5)15-14-39(3)4)37-33-35-19-24(32-34-12-16-43-32)30(38-33)25-20-41-13-8-10-22-9-7-11-23(25)31(22)41/h6-7,9,11-12,16-20H,1,8,10,13-15H2,2-5H3,(H,36,42)(H,35,37,38)
InChIKeyKWSIROARAWCUCQ-UHFFFAOYSA-N
XLogP5.87
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.71
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide (CID 129222387) is N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(-c3ncco3)c(-c3cn4c5c(cccc35)CCC4)n2)c(C)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide?
The InChIKey is KWSIROARAWCUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O2/c1-6-29(42)36-27-18-26(21(2)17-28(27)40(5)15-14-39(3)4)37-33-35-19-24(32-34-12-16-43-32)30(38-33)25-20-41-13-8-10-22-9-7-11-23(25)31(22)41/h6-7,9,11-12,16-20H,1,8,10,13-15H2,2-5H3,(H,36,42)(H,35,37,38).
What are the key properties of N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide?
N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide has a molecular weight of 576.71 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3-oxazol-2-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide is sourced from PubChem (CID 129222387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).