1-[4-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-5-methylphenyl]piperazin-1-yl]ethanone

C30H35N7O — CID 129222266

IUPAC1-[4-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-5-methylphenyl]piperazin-1-yl]ethanone
SMILESCCc1cnc(Nc2cc(N)c(N3CCN(C(C)=O)CC3)cc2C)nc1-c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C30H35N7O/c1-4-21-17-32-30(34-28(21)24-18-37-10-6-8-22-7-5-9-23(24)29(22)37)33-26-16-25(31)27(15-19(26)2)36-13-11-35(12-14-36)20(3)38/h5,7,9,15-18H,4,6,8,10-14,31H2,1-3H3,(H,32,33,34)
InChIKeyIAZKGMDMIBMFLZ-UHFFFAOYSA-N
MW509.66 g/mol
LogP4.91
Rot. Bonds5

About 1-[4-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-5-methylphenyl]piperazin-1-yl]ethanone

1-[4-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-5-methylphenyl]piperazin-1-yl]ethanone (PubChem CID 129222266) has the molecular formula C30H35N7O and a molecular weight of 509.66 g/mol. Its IUPAC name is 1-[4-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-5-methylphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-5-methylphenyl]piperazin-1-yl]ethanone
PubChem CID129222266
Molecular FormulaC30H35N7O
Molecular Weight509.66 g/mol
Exact Mass509.29
IUPAC Name1-[4-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-5-methylphenyl]piperazin-1-yl]ethanone
SMILESCCc1cnc(Nc2cc(N)c(N3CCN(C(C)=O)CC3)cc2C)nc1-c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C30H35N7O/c1-4-21-17-32-30(34-28(21)24-18-37-10-6-8-22-7-5-9-23(24)29(22)37)33-26-16-25(31)27(15-19(26)2)36-13-11-35(12-14-36)20(3)38/h5,7,9,15-18H,4,6,8,10-14,31H2,1-3H3,(H,32,33,34)
InChIKeyIAZKGMDMIBMFLZ-UHFFFAOYSA-N
XLogP4.91
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.66
LogP ≤ 54.91
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': 'aniline', 'substructure': 'N/A'}

Analyze 1-[4-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-5-methylphenyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-5-methylphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-5-methylphenyl]piperazin-1-yl]ethanone (CID 129222266) is 1-[4-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-5-methylphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-5-methylphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-5-methylphenyl]piperazin-1-yl]ethanone is CCc1cnc(Nc2cc(N)c(N3CCN(C(C)=O)CC3)cc2C)nc1-c1cn2c3c(cccc13)CCC2.
What is the InChIKey of 1-[4-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-5-methylphenyl]piperazin-1-yl]ethanone?
The InChIKey is IAZKGMDMIBMFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O/c1-4-21-17-32-30(34-28(21)24-18-37-10-6-8-22-7-5-9-23(24)29(22)37)33-26-16-25(31)27(15-19(26)2)36-13-11-35(12-14-36)20(3)38/h5,7,9,15-18H,4,6,8,10-14,31H2,1-3H3,(H,32,33,34).
What are the key properties of 1-[4-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-5-methylphenyl]piperazin-1-yl]ethanone?
1-[4-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-5-methylphenyl]piperazin-1-yl]ethanone has a molecular weight of 509.66 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-4-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-ethylpyrimidin-2-yl]amino]-5-methylphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 129222266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).