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]-N-methylpyrimidine-5-carboxamide

C32H38N8O3 — CID 118514845

IUPAC4-(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]-N-methylpyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)NC)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C32H38N8O3/c1-7-28(41)35-24-16-25(27(43-6)17-26(24)39(5)15-14-38(3)4)36-32-34-18-22(31(42)33-2)29(37-32)23-19-40-13-9-11-20-10-8-12-21(23)30(20)40/h7-8,10,12,16-19H,1,9,11,13-15H2,2-6H3,(H,33,42)(H,35,41)(H,34,36,37)
InChIKeyCJBTZXPQQMMWAL-UHFFFAOYSA-N
MW582.71 g/mol
LogP4.28
Rot. Bonds11

About 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]-N-methylpyrimidine-5-carboxamide

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]-N-methylpyrimidine-5-carboxamide (PubChem CID 118514845) has the molecular formula C32H38N8O3 and a molecular weight of 582.71 g/mol. Its IUPAC name is 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]-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(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]-N-methylpyrimidine-5-carboxamide
PubChem CID118514845
Molecular FormulaC32H38N8O3
Molecular Weight582.71 g/mol
Exact Mass582.31
IUPAC Name4-(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]-N-methylpyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)NC)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C32H38N8O3/c1-7-28(41)35-24-16-25(27(43-6)17-26(24)39(5)15-14-38(3)4)36-32-34-18-22(31(42)33-2)29(37-32)23-19-40-13-9-11-20-10-8-12-21(23)30(20)40/h7-8,10,12,16-19H,1,9,11,13-15H2,2-6H3,(H,33,42)(H,35,41)(H,34,36,37)
InChIKeyCJBTZXPQQMMWAL-UHFFFAOYSA-N
XLogP4.28
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.71
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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]-N-methylpyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-methylpyrimidine-5-carboxamide?
The IUPAC name of 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]-N-methylpyrimidine-5-carboxamide (CID 118514845) is 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]-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 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]-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for 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]-N-methylpyrimidine-5-carboxamide is C=CC(=O)Nc1cc(Nc2ncc(C(=O)NC)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of 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]-N-methylpyrimidine-5-carboxamide?
The InChIKey is CJBTZXPQQMMWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O3/c1-7-28(41)35-24-16-25(27(43-6)17-26(24)39(5)15-14-38(3)4)36-32-34-18-22(31(42)33-2)29(37-32)23-19-40-13-9-11-20-10-8-12-21(23)30(20)40/h7-8,10,12,16-19H,1,9,11,13-15H2,2-6H3,(H,33,42)(H,35,41)(H,34,36,37).
What are the key properties of 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]-N-methylpyrimidine-5-carboxamide?
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]-N-methylpyrimidine-5-carboxamide has a molecular weight of 582.71 g/mol, XLogP of 4.28, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 118514845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).