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

C33H39N7O3 — CID 129222426

IUPACN-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-propanoylpyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)CC)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C33H39N7O3/c1-7-28(41)23-19-34-33(37-31(23)24-20-40-14-10-12-21-11-9-13-22(24)32(21)40)36-26-17-25(35-30(42)8-2)27(18-29(26)43-6)39(5)16-15-38(3)4/h8-9,11,13,17-20H,2,7,10,12,14-16H2,1,3-6H3,(H,35,42)(H,34,36,37)
InChIKeyLLRFBEABCFZYNJ-UHFFFAOYSA-N
MW581.72 g/mol
LogP5.51
Rot. Bonds12

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

N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-propanoylpyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 129222426) has the molecular formula C33H39N7O3 and a molecular weight of 581.72 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-propanoylpyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]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-propanoylpyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
PubChem CID129222426
Molecular FormulaC33H39N7O3
Molecular Weight581.72 g/mol
Exact Mass581.31
IUPAC NameN-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-propanoylpyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)CC)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C33H39N7O3/c1-7-28(41)23-19-34-33(37-31(23)24-20-40-14-10-12-21-11-9-13-22(24)32(21)40)36-26-17-25(35-30(42)8-2)27(18-29(26)43-6)39(5)16-15-38(3)4/h8-9,11,13,17-20H,2,7,10,12,14-16H2,1,3-6H3,(H,35,42)(H,34,36,37)
InChIKeyLLRFBEABCFZYNJ-UHFFFAOYSA-N
XLogP5.51
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-propanoylpyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide with MolForge

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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-propanoylpyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]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-propanoylpyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 129222426) is N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-propanoylpyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]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-propanoylpyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]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-propanoylpyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C(=O)CC)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)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-propanoylpyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is LLRFBEABCFZYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O3/c1-7-28(41)23-19-34-33(37-31(23)24-20-40-14-10-12-21-11-9-13-22(24)32(21)40)36-26-17-25(35-30(42)8-2)27(18-29(26)43-6)39(5)16-15-38(3)4/h8-9,11,13,17-20H,2,7,10,12,14-16H2,1,3-6H3,(H,35,42)(H,34,36,37).
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-propanoylpyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-propanoylpyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 581.72 g/mol, XLogP of 5.51, 12 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-propanoylpyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 129222426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).