1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-ethoxyphenyl]piperazin-1-yl]ethanone

C31H39FN8O4 — CID 118105656

IUPAC1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-ethoxyphenyl]piperazin-1-yl]ethanone
SMILESCCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)ncc1F
InChIInChI=1S/C31H39FN8O4/c1-5-44-29-19-24(40-16-12-38(13-17-40)22(3)42)7-9-27(29)34-30-25(32)20-33-31(36-30)35-26-8-6-23(18-28(26)43-4)39-14-10-37(11-15-39)21(2)41/h6-9,18-20H,5,10-17H2,1-4H3,(H2,33,34,35,36)
InChIKeyJZHYEDTWQZASPD-UHFFFAOYSA-N
MW606.70 g/mol
LogP3.85
Rot. Bonds9

About 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-ethoxyphenyl]piperazin-1-yl]ethanone

1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-ethoxyphenyl]piperazin-1-yl]ethanone (PubChem CID 118105656) has the molecular formula C31H39FN8O4 and a molecular weight of 606.70 g/mol. Its IUPAC name is 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-ethoxyphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-ethoxyphenyl]piperazin-1-yl]ethanone
PubChem CID118105656
Molecular FormulaC31H39FN8O4
Molecular Weight606.70 g/mol
Exact Mass606.31
IUPAC Name1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-ethoxyphenyl]piperazin-1-yl]ethanone
SMILESCCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)ncc1F
InChIInChI=1S/C31H39FN8O4/c1-5-44-29-19-24(40-16-12-38(13-17-40)22(3)42)7-9-27(29)34-30-25(32)20-33-31(36-30)35-26-8-6-23(18-28(26)43-4)39-14-10-37(11-15-39)21(2)41/h6-9,18-20H,5,10-17H2,1-4H3,(H2,33,34,35,36)
InChIKeyJZHYEDTWQZASPD-UHFFFAOYSA-N
XLogP3.85
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.70
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-ethoxyphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-ethoxyphenyl]piperazin-1-yl]ethanone (CID 118105656) is 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-ethoxyphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-ethoxyphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-ethoxyphenyl]piperazin-1-yl]ethanone is CCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)ncc1F.
What is the InChIKey of 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-ethoxyphenyl]piperazin-1-yl]ethanone?
The InChIKey is JZHYEDTWQZASPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN8O4/c1-5-44-29-19-24(40-16-12-38(13-17-40)22(3)42)7-9-27(29)34-30-25(32)20-33-31(36-30)35-26-8-6-23(18-28(26)43-4)39-14-10-37(11-15-39)21(2)41/h6-9,18-20H,5,10-17H2,1-4H3,(H2,33,34,35,36).
What are the key properties of 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-ethoxyphenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-ethoxyphenyl]piperazin-1-yl]ethanone has a molecular weight of 606.70 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-ethoxyphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118105656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).