N-(2,6-difluorophenyl)-4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide

C28H27F2N5O3 — CID 11272368

IUPACN-(2,6-difluorophenyl)-4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide
SMILESCOc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(C)c3)c2c1
InChIInChI=1S/C28H27F2N5O3/c1-17-14-18(33-27-21-15-20(37-2)7-8-24(21)31-16-32-27)6-9-25(17)38-19-10-12-35(13-11-19)28(36)34-26-22(29)4-3-5-23(26)30/h3-9,14-16,19H,10-13H2,1-2H3,(H,34,36)(H,31,32,33)
InChIKeyFYJXVEUHAIFPHG-UHFFFAOYSA-N
MW519.55 g/mol
LogP6.04
Rot. Bonds6

About N-(2,6-difluorophenyl)-4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide

N-(2,6-difluorophenyl)-4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide (PubChem CID 11272368) has the molecular formula C28H27F2N5O3 and a molecular weight of 519.55 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide
PubChem CID11272368
Molecular FormulaC28H27F2N5O3
Molecular Weight519.55 g/mol
Exact Mass519.21
IUPAC NameN-(2,6-difluorophenyl)-4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide
SMILESCOc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(C)c3)c2c1
InChIInChI=1S/C28H27F2N5O3/c1-17-14-18(33-27-21-15-20(37-2)7-8-24(21)31-16-32-27)6-9-25(17)38-19-10-12-35(13-11-19)28(36)34-26-22(29)4-3-5-23(26)30/h3-9,14-16,19H,10-13H2,1-2H3,(H,34,36)(H,31,32,33)
InChIKeyFYJXVEUHAIFPHG-UHFFFAOYSA-N
XLogP6.04
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide?
The IUPAC name of N-(2,6-difluorophenyl)-4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide (CID 11272368) is N-(2,6-difluorophenyl)-4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide?
The canonical SMILES for N-(2,6-difluorophenyl)-4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide is COc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(C)c3)c2c1.
What is the InChIKey of N-(2,6-difluorophenyl)-4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide?
The InChIKey is FYJXVEUHAIFPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O3/c1-17-14-18(33-27-21-15-20(37-2)7-8-24(21)31-16-32-27)6-9-25(17)38-19-10-12-35(13-11-19)28(36)34-26-22(29)4-3-5-23(26)30/h3-9,14-16,19H,10-13H2,1-2H3,(H,34,36)(H,31,32,33).
What are the key properties of N-(2,6-difluorophenyl)-4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide?
N-(2,6-difluorophenyl)-4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide has a molecular weight of 519.55 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-4-[4-[(6-methoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide is sourced from PubChem (CID 11272368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).