N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide

C35H34FN5O4 — CID 73346396

IUPACN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccccc5)n4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C35H34FN5O4/c1-43-32-22-26-29(23-33(32)44-20-8-19-41-17-6-3-7-18-41)37-16-14-30(26)45-31-12-11-25(21-27(31)36)39-35(42)34-38-15-13-28(40-34)24-9-4-2-5-10-24/h2,4-5,9-16,21-23H,3,6-8,17-20H2,1H3,(H,39,42)
InChIKeyXDODDVGSEUMRQE-UHFFFAOYSA-N
MW607.69 g/mol
LogP7.14
Rot. Bonds11

About N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide (PubChem CID 73346396) has the molecular formula C35H34FN5O4 and a molecular weight of 607.69 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide
PubChem CID73346396
Molecular FormulaC35H34FN5O4
Molecular Weight607.69 g/mol
Exact Mass607.26
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccccc5)n4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C35H34FN5O4/c1-43-32-22-26-29(23-33(32)44-20-8-19-41-17-6-3-7-18-41)37-16-14-30(26)45-31-12-11-25(21-27(31)36)39-35(42)34-38-15-13-28(40-34)24-9-4-2-5-10-24/h2,4-5,9-16,21-23H,3,6-8,17-20H2,1H3,(H,39,42)
InChIKeyXDODDVGSEUMRQE-UHFFFAOYSA-N
XLogP7.14
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide (CID 73346396) is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccccc5)n4)cc3F)ccnc2cc1OCCCN1CCCCC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide?
The InChIKey is XDODDVGSEUMRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O4/c1-43-32-22-26-29(23-33(32)44-20-8-19-41-17-6-3-7-18-41)37-16-14-30(26)45-31-12-11-25(21-27(31)36)39-35(42)34-38-15-13-28(40-34)24-9-4-2-5-10-24/h2,4-5,9-16,21-23H,3,6-8,17-20H2,1H3,(H,39,42).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide has a molecular weight of 607.69 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide is sourced from PubChem (CID 73346396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).