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

C36H37FN6O4 — CID 73355483

IUPACN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccc(C)cc5)n4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C36H37FN6O4/c1-24-5-7-25(8-6-24)29-11-13-39-35(41-29)36(44)40-26-9-10-32(28(37)21-26)47-31-12-14-38-30-23-34(33(45-3)22-27(30)31)46-20-4-15-43-18-16-42(2)17-19-43/h5-14,21-23H,4,15-20H2,1-3H3,(H,40,44)
InChIKeyDAKMWSGHMCQEFB-UHFFFAOYSA-N
MW636.73 g/mol
LogP6.21
Rot. Bonds11

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

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide (PubChem CID 73355483) has the molecular formula C36H37FN6O4 and a molecular weight of 636.73 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-methylphenyl)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-methylphenyl)pyrimidine-2-carboxamide
PubChem CID73355483
Molecular FormulaC36H37FN6O4
Molecular Weight636.73 g/mol
Exact Mass636.29
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccc(C)cc5)n4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C36H37FN6O4/c1-24-5-7-25(8-6-24)29-11-13-39-35(41-29)36(44)40-26-9-10-32(28(37)21-26)47-31-12-14-38-30-23-34(33(45-3)22-27(30)31)46-20-4-15-43-18-16-42(2)17-19-43/h5-14,21-23H,4,15-20H2,1-3H3,(H,40,44)
InChIKeyDAKMWSGHMCQEFB-UHFFFAOYSA-N
XLogP6.21
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.73
LogP ≤ 56.21
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-methylphenyl)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-methylphenyl)pyrimidine-2-carboxamide (CID 73355483) is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)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-methylphenyl)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-methylphenyl)pyrimidine-2-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccc(C)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-methylphenyl)pyrimidine-2-carboxamide?
The InChIKey is DAKMWSGHMCQEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN6O4/c1-24-5-7-25(8-6-24)29-11-13-39-35(41-29)36(44)40-26-9-10-32(28(37)21-26)47-31-12-14-38-30-23-34(33(45-3)22-27(30)31)46-20-4-15-43-18-16-42(2)17-19-43/h5-14,21-23H,4,15-20H2,1-3H3,(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-methylphenyl)pyrimidine-2-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide has a molecular weight of 636.73 g/mol, XLogP of 6.21, 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-methylphenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 73355483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).