N'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]propanediamide

C25H28FN5O5 — CID 171419828

IUPACN'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]propanediamide
SMILESCOCCOc1cc(F)c2c(Nc3ccc(NC(=O)CC(=O)NC[C@@H]4CCCO4)cc3)ncnc2c1
InChIInChI=1S/C25H28FN5O5/c1-34-9-10-36-19-11-20(26)24-21(12-19)28-15-29-25(24)31-17-6-4-16(5-7-17)30-23(33)13-22(32)27-14-18-3-2-8-35-18/h4-7,11-12,15,18H,2-3,8-10,13-14H2,1H3,(H,27,32)(H,30,33)(H,28,29,31)/t18-/m0/s1
InChIKeyPFFQFOBMPPDYKJ-SFHVURJKSA-N
MW497.53 g/mol
LogP3.16
Rot. Bonds11

About N'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]propanediamide

N'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]propanediamide (PubChem CID 171419828) has the molecular formula C25H28FN5O5 and a molecular weight of 497.53 g/mol. Its IUPAC name is N'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]propanediamide.

Molecular Properties

Compound NameN'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]propanediamide
PubChem CID171419828
Molecular FormulaC25H28FN5O5
Molecular Weight497.53 g/mol
Exact Mass497.21
IUPAC NameN'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]propanediamide
SMILESCOCCOc1cc(F)c2c(Nc3ccc(NC(=O)CC(=O)NC[C@@H]4CCCO4)cc3)ncnc2c1
InChIInChI=1S/C25H28FN5O5/c1-34-9-10-36-19-11-20(26)24-21(12-19)28-15-29-25(24)31-17-6-4-16(5-7-17)30-23(33)13-22(32)27-14-18-3-2-8-35-18/h4-7,11-12,15,18H,2-3,8-10,13-14H2,1H3,(H,27,32)(H,30,33)(H,28,29,31)/t18-/m0/s1
InChIKeyPFFQFOBMPPDYKJ-SFHVURJKSA-N
XLogP3.16
TPSA123.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2-tert-butylpyrrolidin-1-yl)-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-oxopropanamide
CID 171419949
4-fluoro-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-4-methylpentanamide
CID 171420046
N-[2-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-2-oxoethyl]-N,2-dimethylpropanamide
CID 171419925
N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943682
N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943726
tert-butyl N-[4-[(5-fluoro-7-methoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419831
N'-(3-chloro-4-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943710
N-(2-methoxyethyl)-N'-(oxolan-2-ylmethyl)propanediamide
CID 108943055
N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-2-(oxolan-2-ylmethoxy)acetamide
CID 168926953
N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-4-phenoxybutanamide
CID 55527219
2-(4-methoxyanilino)-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 44759391
4-(2-methoxyethoxy)-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 40796712

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]propanediamide?
The IUPAC name of N'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]propanediamide (CID 171419828) is N'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]propanediamide.
What is the SMILES notation for N'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]propanediamide?
The canonical SMILES for N'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]propanediamide is COCCOc1cc(F)c2c(Nc3ccc(NC(=O)CC(=O)NC[C@@H]4CCCO4)cc3)ncnc2c1.
What is the InChIKey of N'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]propanediamide?
The InChIKey is PFFQFOBMPPDYKJ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28FN5O5/c1-34-9-10-36-19-11-20(26)24-21(12-19)28-15-29-25(24)31-17-6-4-16(5-7-17)30-23(33)13-22(32)27-14-18-3-2-8-35-18/h4-7,11-12,15,18H,2-3,8-10,13-14H2,1H3,(H,27,32)(H,30,33)(H,28,29,31)/t18-/m0/s1.
What are the key properties of N'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]propanediamide?
N'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]propanediamide has a molecular weight of 497.53 g/mol, XLogP of 3.16, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]propanediamide is sourced from PubChem (CID 171419828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).