propan-2-yl 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

C34H41N7O4 — CID 118514891

IUPACpropan-2-yl 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)OC(C)C)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C34H41N7O4/c1-8-30(42)36-26-17-27(29(44-7)18-28(26)40(6)16-15-39(4)5)37-34-35-19-24(33(43)45-21(2)3)31(38-34)25-20-41-14-10-12-22-11-9-13-23(25)32(22)41/h8-9,11,13,17-21H,1,10,12,14-16H2,2-7H3,(H,36,42)(H,35,37,38)
InChIKeyUYDASVQCOOGEOM-UHFFFAOYSA-N
MW611.75 g/mol
LogP5.48
Rot. Bonds12

About propan-2-yl 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

propan-2-yl 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 118514891) has the molecular formula C34H41N7O4 and a molecular weight of 611.75 g/mol. Its IUPAC name is propan-2-yl 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 Namepropan-2-yl 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 CID118514891
Molecular FormulaC34H41N7O4
Molecular Weight611.75 g/mol
Exact Mass611.32
IUPAC Namepropan-2-yl 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)OC(C)C)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C34H41N7O4/c1-8-30(42)36-26-17-27(29(44-7)18-28(26)40(6)16-15-39(4)5)37-34-35-19-24(33(43)45-21(2)3)31(38-34)25-20-41-14-10-12-22-11-9-13-23(25)32(22)41/h8-9,11,13,17-21H,1,10,12,14-16H2,2-7H3,(H,36,42)(H,35,37,38)
InChIKeyUYDASVQCOOGEOM-UHFFFAOYSA-N
XLogP5.48
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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 propan-2-yl 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 118514891) is propan-2-yl 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 propan-2-yl 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 propan-2-yl 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)OC(C)C)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of propan-2-yl 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 UYDASVQCOOGEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O4/c1-8-30(42)36-26-17-27(29(44-7)18-28(26)40(6)16-15-39(4)5)37-34-35-19-24(33(43)45-21(2)3)31(38-34)25-20-41-14-10-12-22-11-9-13-23(25)32(22)41/h8-9,11,13,17-21H,1,10,12,14-16H2,2-7H3,(H,36,42)(H,35,37,38).
What are the key properties of propan-2-yl 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?
propan-2-yl 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 611.75 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 118514891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).