N-(2,6-difluorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide

C29H29F2N5O4 — CID 11786150

IUPACN-(2,6-difluorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(C)c3)c2cc1OC
InChIInChI=1S/C29H29F2N5O4/c1-17-13-18(34-28-20-14-25(38-2)26(39-3)15-23(20)32-16-33-28)7-8-24(17)40-19-9-11-36(12-10-19)29(37)35-27-21(30)5-4-6-22(27)31/h4-8,13-16,19H,9-12H2,1-3H3,(H,35,37)(H,32,33,34)
InChIKeyBIBALVWNPOYBTN-UHFFFAOYSA-N
MW549.58 g/mol
LogP6.05
Rot. Bonds7

About N-(2,6-difluorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide

N-(2,6-difluorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide (PubChem CID 11786150) has the molecular formula C29H29F2N5O4 and a molecular weight of 549.58 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide
PubChem CID11786150
Molecular FormulaC29H29F2N5O4
Molecular Weight549.58 g/mol
Exact Mass549.22
IUPAC NameN-(2,6-difluorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(C)c3)c2cc1OC
InChIInChI=1S/C29H29F2N5O4/c1-17-13-18(34-28-20-14-25(38-2)26(39-3)15-23(20)32-16-33-28)7-8-24(17)40-19-9-11-36(12-10-19)29(37)35-27-21(30)5-4-6-22(27)31/h4-8,13-16,19H,9-12H2,1-3H3,(H,35,37)(H,32,33,34)
InChIKeyBIBALVWNPOYBTN-UHFFFAOYSA-N
XLogP6.05
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.58
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide?
The IUPAC name of N-(2,6-difluorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide (CID 11786150) is N-(2,6-difluorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide?
The canonical SMILES for N-(2,6-difluorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide is COc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(C)c3)c2cc1OC.
What is the InChIKey of N-(2,6-difluorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide?
The InChIKey is BIBALVWNPOYBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O4/c1-17-13-18(34-28-20-14-25(38-2)26(39-3)15-23(20)32-16-33-28)7-8-24(17)40-19-9-11-36(12-10-19)29(37)35-27-21(30)5-4-6-22(27)31/h4-8,13-16,19H,9-12H2,1-3H3,(H,35,37)(H,32,33,34).
What are the key properties of N-(2,6-difluorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide?
N-(2,6-difluorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide has a molecular weight of 549.58 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide is sourced from PubChem (CID 11786150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).