N-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide

C31H27FN6O3 — CID 69052687

IUPACN-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide
SMILESCc1cc(Nc2ncnc3cnc(N4CCOCC4)cc23)ccc1Oc1ccc(C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C31H27FN6O3/c1-20-16-22(36-30-24-17-29(38-12-14-40-15-13-38)33-18-27(24)34-19-35-30)8-11-28(20)41-23-9-6-21(7-10-23)31(39)37-26-5-3-2-4-25(26)32/h2-11,16-19H,12-15H2,1H3,(H,37,39)(H,34,35,36)
InChIKeyKJMXCAUNQLQCEF-UHFFFAOYSA-N
MW550.59 g/mol
LogP6.10
Rot. Bonds7

About N-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide

N-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide (PubChem CID 69052687) has the molecular formula C31H27FN6O3 and a molecular weight of 550.59 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide
PubChem CID69052687
Molecular FormulaC31H27FN6O3
Molecular Weight550.59 g/mol
Exact Mass550.21
IUPAC NameN-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide
SMILESCc1cc(Nc2ncnc3cnc(N4CCOCC4)cc23)ccc1Oc1ccc(C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C31H27FN6O3/c1-20-16-22(36-30-24-17-29(38-12-14-40-15-13-38)33-18-27(24)34-19-35-30)8-11-28(20)41-23-9-6-21(7-10-23)31(39)37-26-5-3-2-4-25(26)32/h2-11,16-19H,12-15H2,1H3,(H,37,39)(H,34,35,36)
InChIKeyKJMXCAUNQLQCEF-UHFFFAOYSA-N
XLogP6.10
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate
CID 11398170
N-(2,5-difluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidine-1-carboxamide
CID 90805697
3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid
CID 69051988
cyclopentyl-[4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]methanone
CID 11752667
[4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 69054200
tert-butyl 3-[2-methyl-4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate
CID 11318477
[3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 10274930
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid
CID 69053494
N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]cyclopropanecarboxamide
CID 10300234
N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]thiophene-2-carboxamide
CID 10302751
N'-[(E)-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]methylideneamino]morpholine-4-carboximidamide
CID 172936273
N-(2,2-dimethylpropyl)-4-[4-[[6-(2-methoxyethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide
CID 69054481

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide?
The IUPAC name of N-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide (CID 69052687) is N-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide?
The canonical SMILES for N-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide is Cc1cc(Nc2ncnc3cnc(N4CCOCC4)cc23)ccc1Oc1ccc(C(=O)Nc2ccccc2F)cc1.
What is the InChIKey of N-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide?
The InChIKey is KJMXCAUNQLQCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O3/c1-20-16-22(36-30-24-17-29(38-12-14-40-15-13-38)33-18-27(24)34-19-35-30)8-11-28(20)41-23-9-6-21(7-10-23)31(39)37-26-5-3-2-4-25(26)32/h2-11,16-19H,12-15H2,1H3,(H,37,39)(H,34,35,36).
What are the key properties of N-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide?
N-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide has a molecular weight of 550.59 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide is sourced from PubChem (CID 69052687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).