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

C35H34F2N6O4 — CID 73347899

IUPACN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccc(F)cc5)n4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C35H34F2N6O4/c1-42-15-17-43(18-16-42)14-3-19-46-33-22-29-26(21-32(33)45-2)30(11-13-38-29)47-31-9-8-25(20-27(31)37)40-35(44)34-39-12-10-28(41-34)23-4-6-24(36)7-5-23/h4-13,20-22H,3,14-19H2,1-2H3,(H,40,44)
InChIKeyYXNVRITWXLFAIM-UHFFFAOYSA-N
MW640.69 g/mol
LogP6.04
Rot. Bonds11

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

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide (PubChem CID 73347899) has the molecular formula C35H34F2N6O4 and a molecular weight of 640.69 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide
PubChem CID73347899
Molecular FormulaC35H34F2N6O4
Molecular Weight640.69 g/mol
Exact Mass640.26
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccc(F)cc5)n4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C35H34F2N6O4/c1-42-15-17-43(18-16-42)14-3-19-46-33-22-29-26(21-32(33)45-2)30(11-13-38-29)47-31-9-8-25(20-27(31)37)40-35(44)34-39-12-10-28(41-34)23-4-6-24(36)7-5-23/h4-13,20-22H,3,14-19H2,1-2H3,(H,40,44)
InChIKeyYXNVRITWXLFAIM-UHFFFAOYSA-N
XLogP6.04
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.69
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide (CID 73347899) is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccc(F)cc5)n4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide?
The InChIKey is YXNVRITWXLFAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N6O4/c1-42-15-17-43(18-16-42)14-3-19-46-33-22-29-26(21-32(33)45-2)30(11-13-38-29)47-31-9-8-25(20-27(31)37)40-35(44)34-39-12-10-28(41-34)23-4-6-24(36)7-5-23/h4-13,20-22H,3,14-19H2,1-2H3,(H,40,44).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide has a molecular weight of 640.69 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 73347899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).