2,6-dichloro-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(2-methoxyphenoxy)pyrimidin-5-yl]benzamide

C32H33Cl2FN6O4 — CID 11308296

IUPAC2,6-dichloro-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(2-methoxyphenoxy)pyrimidin-5-yl]benzamide
SMILESCOc1ccccc1Oc1nc(Nc2ccc(OCCCN3CCN(C)CC3)c(F)c2)ncc1NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C32H33Cl2FN6O4/c1-40-14-16-41(17-15-40)13-6-18-44-26-12-11-21(19-24(26)35)37-32-36-20-25(38-30(42)29-22(33)7-5-8-23(29)34)31(39-32)45-28-10-4-3-9-27(28)43-2/h3-5,7-12,19-20H,6,13-18H2,1-2H3,(H,38,42)(H,36,37,39)
InChIKeyUAMFYNQPNVBBKK-UHFFFAOYSA-N
MW655.56 g/mol
LogP6.74
Rot. Bonds12

About 2,6-dichloro-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(2-methoxyphenoxy)pyrimidin-5-yl]benzamide

2,6-dichloro-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(2-methoxyphenoxy)pyrimidin-5-yl]benzamide (PubChem CID 11308296) has the molecular formula C32H33Cl2FN6O4 and a molecular weight of 655.56 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(2-methoxyphenoxy)pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(2-methoxyphenoxy)pyrimidin-5-yl]benzamide
PubChem CID11308296
Molecular FormulaC32H33Cl2FN6O4
Molecular Weight655.56 g/mol
Exact Mass654.19
IUPAC Name2,6-dichloro-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(2-methoxyphenoxy)pyrimidin-5-yl]benzamide
SMILESCOc1ccccc1Oc1nc(Nc2ccc(OCCCN3CCN(C)CC3)c(F)c2)ncc1NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C32H33Cl2FN6O4/c1-40-14-16-41(17-15-40)13-6-18-44-26-12-11-21(19-24(26)35)37-32-36-20-25(38-30(42)29-22(33)7-5-8-23(29)34)31(39-32)45-28-10-4-3-9-27(28)43-2/h3-5,7-12,19-20H,6,13-18H2,1-2H3,(H,38,42)(H,36,37,39)
InChIKeyUAMFYNQPNVBBKK-UHFFFAOYSA-N
XLogP6.74
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.56
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,6-dichloro-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(2-methoxyphenoxy)pyrimidin-5-yl]benzamide 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 2,6-dichloro-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(2-methoxyphenoxy)pyrimidin-5-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(2-methoxyphenoxy)pyrimidin-5-yl]benzamide (CID 11308296) is 2,6-dichloro-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(2-methoxyphenoxy)pyrimidin-5-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(2-methoxyphenoxy)pyrimidin-5-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(2-methoxyphenoxy)pyrimidin-5-yl]benzamide is COc1ccccc1Oc1nc(Nc2ccc(OCCCN3CCN(C)CC3)c(F)c2)ncc1NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(2-methoxyphenoxy)pyrimidin-5-yl]benzamide?
The InChIKey is UAMFYNQPNVBBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2FN6O4/c1-40-14-16-41(17-15-40)13-6-18-44-26-12-11-21(19-24(26)35)37-32-36-20-25(38-30(42)29-22(33)7-5-8-23(29)34)31(39-32)45-28-10-4-3-9-27(28)43-2/h3-5,7-12,19-20H,6,13-18H2,1-2H3,(H,38,42)(H,36,37,39).
What are the key properties of 2,6-dichloro-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(2-methoxyphenoxy)pyrimidin-5-yl]benzamide?
2,6-dichloro-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(2-methoxyphenoxy)pyrimidin-5-yl]benzamide has a molecular weight of 655.56 g/mol, XLogP of 6.74, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-4-(2-methoxyphenoxy)pyrimidin-5-yl]benzamide is sourced from PubChem (CID 11308296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).