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

C34H32FN5O4 — CID 73350998

IUPACN-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccccc5)n4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIInChI=1S/C34H32FN5O4/c1-42-31-21-25-28(22-32(31)43-19-7-18-40-16-5-6-17-40)36-15-13-29(25)44-30-11-10-24(20-26(30)35)38-34(41)33-37-14-12-27(39-33)23-8-3-2-4-9-23/h2-4,8-15,20-22H,5-7,16-19H2,1H3,(H,38,41)
InChIKeyPLAGZRYIBHPWGO-UHFFFAOYSA-N
MW593.66 g/mol
LogP6.75
Rot. Bonds11

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

N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide (PubChem CID 73350998) has the molecular formula C34H32FN5O4 and a molecular weight of 593.66 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide
PubChem CID73350998
Molecular FormulaC34H32FN5O4
Molecular Weight593.66 g/mol
Exact Mass593.24
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccccc5)n4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIInChI=1S/C34H32FN5O4/c1-42-31-21-25-28(22-32(31)43-19-7-18-40-16-5-6-17-40)36-15-13-29(25)44-30-11-10-24(20-26(30)35)38-34(41)33-37-14-12-27(39-33)23-8-3-2-4-9-23/h2-4,8-15,20-22H,5-7,16-19H2,1H3,(H,38,41)
InChIKeyPLAGZRYIBHPWGO-UHFFFAOYSA-N
XLogP6.75
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.66
LogP ≤ 56.75
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-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide (CID 73350998) is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccccc5)n4)cc3F)ccnc2cc1OCCCN1CCCC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide?
The InChIKey is PLAGZRYIBHPWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O4/c1-42-31-21-25-28(22-32(31)43-19-7-18-40-16-5-6-17-40)36-15-13-29(25)44-30-11-10-24(20-26(30)35)38-34(41)33-37-14-12-27(39-33)23-8-3-2-4-9-23/h2-4,8-15,20-22H,5-7,16-19H2,1H3,(H,38,41).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide has a molecular weight of 593.66 g/mol, XLogP of 6.75, 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-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide is sourced from PubChem (CID 73350998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).