2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-fluorophenoxy)pyrimidine-5-carboxamide

C35H41FN6O5 — CID 11399536

IUPAC2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-fluorophenoxy)pyrimidine-5-carboxamide
SMILESCOc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3C)c(Oc3ccc(F)cc3)n2)cc(OC)c1OCCCN1CCN(C)CC1
InChIInChI=1S/C35H41FN6O5/c1-23-8-6-9-24(2)31(23)39-33(43)28-22-37-35(40-34(28)47-27-12-10-25(36)11-13-27)38-26-20-29(44-4)32(30(21-26)45-5)46-19-7-14-42-17-15-41(3)16-18-42/h6,8-13,20-22H,7,14-19H2,1-5H3,(H,39,43)(H,37,38,40)
InChIKeyQBBQMPCWBLQTGF-UHFFFAOYSA-N
MW644.75 g/mol
LogP6.05
Rot. Bonds13

About 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-fluorophenoxy)pyrimidine-5-carboxamide

2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-fluorophenoxy)pyrimidine-5-carboxamide (PubChem CID 11399536) has the molecular formula C35H41FN6O5 and a molecular weight of 644.75 g/mol. Its IUPAC name is 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-fluorophenoxy)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-fluorophenoxy)pyrimidine-5-carboxamide
PubChem CID11399536
Molecular FormulaC35H41FN6O5
Molecular Weight644.75 g/mol
Exact Mass644.31
IUPAC Name2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-fluorophenoxy)pyrimidine-5-carboxamide
SMILESCOc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3C)c(Oc3ccc(F)cc3)n2)cc(OC)c1OCCCN1CCN(C)CC1
InChIInChI=1S/C35H41FN6O5/c1-23-8-6-9-24(2)31(23)39-33(43)28-22-37-35(40-34(28)47-27-12-10-25(36)11-13-27)38-26-20-29(44-4)32(30(21-26)45-5)46-19-7-14-42-17-15-41(3)16-18-42/h6,8-13,20-22H,7,14-19H2,1-5H3,(H,39,43)(H,37,38,40)
InChIKeyQBBQMPCWBLQTGF-UHFFFAOYSA-N
XLogP6.05
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.75
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-fluorophenoxy)pyrimidine-5-carboxamide?
The IUPAC name of 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-fluorophenoxy)pyrimidine-5-carboxamide (CID 11399536) is 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-fluorophenoxy)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-fluorophenoxy)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-fluorophenoxy)pyrimidine-5-carboxamide is COc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3C)c(Oc3ccc(F)cc3)n2)cc(OC)c1OCCCN1CCN(C)CC1.
What is the InChIKey of 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-fluorophenoxy)pyrimidine-5-carboxamide?
The InChIKey is QBBQMPCWBLQTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN6O5/c1-23-8-6-9-24(2)31(23)39-33(43)28-22-37-35(40-34(28)47-27-12-10-25(36)11-13-27)38-26-20-29(44-4)32(30(21-26)45-5)46-19-7-14-42-17-15-41(3)16-18-42/h6,8-13,20-22H,7,14-19H2,1-5H3,(H,39,43)(H,37,38,40).
What are the key properties of 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-fluorophenoxy)pyrimidine-5-carboxamide?
2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-fluorophenoxy)pyrimidine-5-carboxamide has a molecular weight of 644.75 g/mol, XLogP of 6.05, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-(4-fluorophenoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 11399536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).