N-(3,4-difluorophenyl)-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide

C29H29F2N5O2 — CID 57401362

IUPACN-(3,4-difluorophenyl)-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide
SMILESCN1CCC(COc2ccc3c(Nc4ccc(CC(=O)Nc5ccc(F)c(F)c5)cc4)ncnc3c2)CC1
InChIInChI=1S/C29H29F2N5O2/c1-36-12-10-20(11-13-36)17-38-23-7-8-24-27(16-23)32-18-33-29(24)35-21-4-2-19(3-5-21)14-28(37)34-22-6-9-25(30)26(31)15-22/h2-9,15-16,18,20H,10-14,17H2,1H3,(H,34,37)(H,32,33,35)
InChIKeyLIJRBTIXYBYBBV-UHFFFAOYSA-N
MW517.58 g/mol
LogP5.55
Rot. Bonds8

About N-(3,4-difluorophenyl)-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide

N-(3,4-difluorophenyl)-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide (PubChem CID 57401362) has the molecular formula C29H29F2N5O2 and a molecular weight of 517.58 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide
PubChem CID57401362
Molecular FormulaC29H29F2N5O2
Molecular Weight517.58 g/mol
Exact Mass517.23
IUPAC NameN-(3,4-difluorophenyl)-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide
SMILESCN1CCC(COc2ccc3c(Nc4ccc(CC(=O)Nc5ccc(F)c(F)c5)cc4)ncnc3c2)CC1
InChIInChI=1S/C29H29F2N5O2/c1-36-12-10-20(11-13-36)17-38-23-7-8-24-27(16-23)32-18-33-29(24)35-21-4-2-19(3-5-21)14-28(37)34-22-6-9-25(30)26(31)15-22/h2-9,15-16,18,20H,10-14,17H2,1H3,(H,34,37)(H,32,33,35)
InChIKeyLIJRBTIXYBYBBV-UHFFFAOYSA-N
XLogP5.55
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide (CID 57401362) is N-(3,4-difluorophenyl)-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide is CN1CCC(COc2ccc3c(Nc4ccc(CC(=O)Nc5ccc(F)c(F)c5)cc4)ncnc3c2)CC1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide?
The InChIKey is LIJRBTIXYBYBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O2/c1-36-12-10-20(11-13-36)17-38-23-7-8-24-27(16-23)32-18-33-29(24)35-21-4-2-19(3-5-21)14-28(37)34-22-6-9-25(30)26(31)15-22/h2-9,15-16,18,20H,10-14,17H2,1H3,(H,34,37)(H,32,33,35).
What are the key properties of N-(3,4-difluorophenyl)-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide?
N-(3,4-difluorophenyl)-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide has a molecular weight of 517.58 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 57401362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).