4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide

C35H33F3N6O4 — CID 73349431

IUPAC4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccc(F)cc5F)n4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C35H33F3N6O4/c1-43-13-15-44(16-14-43)12-3-17-47-33-21-29-25(20-32(33)46-2)30(9-11-39-29)48-31-7-5-23(19-27(31)38)41-35(45)34-40-10-8-28(42-34)24-6-4-22(36)18-26(24)37/h4-11,18-21H,3,12-17H2,1-2H3,(H,41,45)
InChIKeyTUGDKOZAGJNHHL-UHFFFAOYSA-N
MW658.68 g/mol
LogP6.18
Rot. Bonds11

About 4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide

4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide (PubChem CID 73349431) has the molecular formula C35H33F3N6O4 and a molecular weight of 658.68 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide
PubChem CID73349431
Molecular FormulaC35H33F3N6O4
Molecular Weight658.68 g/mol
Exact Mass658.25
IUPAC Name4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccc(F)cc5F)n4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C35H33F3N6O4/c1-43-13-15-44(16-14-43)12-3-17-47-33-21-29-25(20-32(33)46-2)30(9-11-39-29)48-31-7-5-23(19-27(31)38)41-35(45)34-40-10-8-28(42-34)24-6-4-22(36)18-26(24)37/h4-11,18-21H,3,12-17H2,1-2H3,(H,41,45)
InChIKeyTUGDKOZAGJNHHL-UHFFFAOYSA-N
XLogP6.18
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.68
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide?
The IUPAC name of 4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide (CID 73349431) is 4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide?
The canonical SMILES for 4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccc(F)cc5F)n4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide?
The InChIKey is TUGDKOZAGJNHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N6O4/c1-43-13-15-44(16-14-43)12-3-17-47-33-21-29-25(20-32(33)46-2)30(9-11-39-29)48-31-7-5-23(19-27(31)38)41-35(45)34-40-10-8-28(42-34)24-6-4-22(36)18-26(24)37/h4-11,18-21H,3,12-17H2,1-2H3,(H,41,45).
What are the key properties of 4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide?
4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide has a molecular weight of 658.68 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 73349431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).