N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide

C33H37N7O2 — CID 129222350

IUPACN-[2-(4-acetylpiperazin-1-yl)-5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(CC)c(-c3cn4c5c(cccc35)CCC4)n2)c(C)cc1N1CCN(C(C)=O)CC1
InChIInChI=1S/C33H37N7O2/c1-5-23-19-34-33(37-31(23)26-20-40-12-8-10-24-9-7-11-25(26)32(24)40)36-27-18-28(35-30(42)6-2)29(17-21(27)3)39-15-13-38(14-16-39)22(4)41/h6-7,9,11,17-20H,2,5,8,10,12-16H2,1,3-4H3,(H,35,42)(H,34,36,37)
InChIKeyNGRUPVSMAZCUTE-UHFFFAOYSA-N
MW563.71 g/mol
LogP5.45
Rot. Bonds7

About N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide

N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide (PubChem CID 129222350) has the molecular formula C33H37N7O2 and a molecular weight of 563.71 g/mol. Its IUPAC name is N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-acetylpiperazin-1-yl)-5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide
PubChem CID129222350
Molecular FormulaC33H37N7O2
Molecular Weight563.71 g/mol
Exact Mass563.30
IUPAC NameN-[2-(4-acetylpiperazin-1-yl)-5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(CC)c(-c3cn4c5c(cccc35)CCC4)n2)c(C)cc1N1CCN(C(C)=O)CC1
InChIInChI=1S/C33H37N7O2/c1-5-23-19-34-33(37-31(23)26-20-40-12-8-10-24-9-7-11-25(26)32(24)40)36-27-18-28(35-30(42)6-2)29(17-21(27)3)39-15-13-38(14-16-39)22(4)41/h6-7,9,11,17-20H,2,5,8,10,12-16H2,1,3-4H3,(H,35,42)(H,34,36,37)
InChIKeyNGRUPVSMAZCUTE-UHFFFAOYSA-N
XLogP5.45
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.71
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide 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 N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide?
The IUPAC name of N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide (CID 129222350) is N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(CC)c(-c3cn4c5c(cccc35)CCC4)n2)c(C)cc1N1CCN(C(C)=O)CC1.
What is the InChIKey of N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide?
The InChIKey is NGRUPVSMAZCUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O2/c1-5-23-19-34-33(37-31(23)26-20-40-12-8-10-24-9-7-11-25(26)32(24)40)36-27-18-28(35-30(42)6-2)29(17-21(27)3)39-15-13-38(14-16-39)22(4)41/h6-7,9,11,17-20H,2,5,8,10,12-16H2,1,3-4H3,(H,35,42)(H,34,36,37).
What are the key properties of N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide?
N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide has a molecular weight of 563.71 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide is sourced from PubChem (CID 129222350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).