N-[4-[2-fluoro-4-[2-(3-fluorophenyl)ethylcarbamoylamino]phenoxy]-7-methoxyquinazolin-6-yl]-4-methylpentanamide

C30H31F2N5O4 — CID 162721066

IUPACN-[4-[2-fluoro-4-[2-(3-fluorophenyl)ethylcarbamoylamino]phenoxy]-7-methoxyquinazolin-6-yl]-4-methylpentanamide
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)NCCc4cccc(F)c4)cc3F)c2cc1NC(=O)CCC(C)C
InChIInChI=1S/C30H31F2N5O4/c1-18(2)7-10-28(38)37-25-15-22-24(16-27(25)40-3)34-17-35-29(22)41-26-9-8-21(14-23(26)32)36-30(39)33-12-11-19-5-4-6-20(31)13-19/h4-6,8-9,13-18H,7,10-12H2,1-3H3,(H,37,38)(H2,33,36,39)
InChIKeyITCUQKSFYRHHGI-UHFFFAOYSA-N
MW563.61 g/mol
LogP6.45
Rot. Bonds11

About N-[4-[2-fluoro-4-[2-(3-fluorophenyl)ethylcarbamoylamino]phenoxy]-7-methoxyquinazolin-6-yl]-4-methylpentanamide

N-[4-[2-fluoro-4-[2-(3-fluorophenyl)ethylcarbamoylamino]phenoxy]-7-methoxyquinazolin-6-yl]-4-methylpentanamide (PubChem CID 162721066) has the molecular formula C30H31F2N5O4 and a molecular weight of 563.61 g/mol. Its IUPAC name is N-[4-[2-fluoro-4-[2-(3-fluorophenyl)ethylcarbamoylamino]phenoxy]-7-methoxyquinazolin-6-yl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-4-[2-(3-fluorophenyl)ethylcarbamoylamino]phenoxy]-7-methoxyquinazolin-6-yl]-4-methylpentanamide
PubChem CID162721066
Molecular FormulaC30H31F2N5O4
Molecular Weight563.61 g/mol
Exact Mass563.23
IUPAC NameN-[4-[2-fluoro-4-[2-(3-fluorophenyl)ethylcarbamoylamino]phenoxy]-7-methoxyquinazolin-6-yl]-4-methylpentanamide
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)NCCc4cccc(F)c4)cc3F)c2cc1NC(=O)CCC(C)C
InChIInChI=1S/C30H31F2N5O4/c1-18(2)7-10-28(38)37-25-15-22-24(16-27(25)40-3)34-17-35-29(22)41-26-9-8-21(14-23(26)32)36-30(39)33-12-11-19-5-4-6-20(31)13-19/h4-6,8-9,13-18H,7,10-12H2,1-3H3,(H,37,38)(H2,33,36,39)
InChIKeyITCUQKSFYRHHGI-UHFFFAOYSA-N
XLogP6.45
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290602
2-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-yl]oxyanilino]-2-hydroxy-N-(2-phenylethyl)acetamide
CID 134566590
1-(3-fluoro-4-methylsulfinylphenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 71865565
N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide
CID 135368212
N-[3-[2-(3-fluorophenyl)ethylcarbamoylamino]phenyl]acetamide
CID 51290594
4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid
CID 108901120
N-[5-(4-aminopentanoylamino)-2-methoxyphenyl]-3-fluorobenzamide
CID 120559883
3-ethoxy-N-[2-(3-fluorophenyl)ethyl]-4-methoxybenzamide
CID 18118772
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide
CID 22935511
1-[4-(difluoromethoxy)phenyl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 11573369
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[2-(3-methylphenyl)ethyl]oxamide
CID 58830571
N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 41365243

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-4-[2-(3-fluorophenyl)ethylcarbamoylamino]phenoxy]-7-methoxyquinazolin-6-yl]-4-methylpentanamide?
The IUPAC name of N-[4-[2-fluoro-4-[2-(3-fluorophenyl)ethylcarbamoylamino]phenoxy]-7-methoxyquinazolin-6-yl]-4-methylpentanamide (CID 162721066) is N-[4-[2-fluoro-4-[2-(3-fluorophenyl)ethylcarbamoylamino]phenoxy]-7-methoxyquinazolin-6-yl]-4-methylpentanamide.
What is the SMILES notation for N-[4-[2-fluoro-4-[2-(3-fluorophenyl)ethylcarbamoylamino]phenoxy]-7-methoxyquinazolin-6-yl]-4-methylpentanamide?
The canonical SMILES for N-[4-[2-fluoro-4-[2-(3-fluorophenyl)ethylcarbamoylamino]phenoxy]-7-methoxyquinazolin-6-yl]-4-methylpentanamide is COc1cc2ncnc(Oc3ccc(NC(=O)NCCc4cccc(F)c4)cc3F)c2cc1NC(=O)CCC(C)C.
What is the InChIKey of N-[4-[2-fluoro-4-[2-(3-fluorophenyl)ethylcarbamoylamino]phenoxy]-7-methoxyquinazolin-6-yl]-4-methylpentanamide?
The InChIKey is ITCUQKSFYRHHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O4/c1-18(2)7-10-28(38)37-25-15-22-24(16-27(25)40-3)34-17-35-29(22)41-26-9-8-21(14-23(26)32)36-30(39)33-12-11-19-5-4-6-20(31)13-19/h4-6,8-9,13-18H,7,10-12H2,1-3H3,(H,37,38)(H2,33,36,39).
What are the key properties of N-[4-[2-fluoro-4-[2-(3-fluorophenyl)ethylcarbamoylamino]phenoxy]-7-methoxyquinazolin-6-yl]-4-methylpentanamide?
N-[4-[2-fluoro-4-[2-(3-fluorophenyl)ethylcarbamoylamino]phenoxy]-7-methoxyquinazolin-6-yl]-4-methylpentanamide has a molecular weight of 563.61 g/mol, XLogP of 6.45, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-4-[2-(3-fluorophenyl)ethylcarbamoylamino]phenoxy]-7-methoxyquinazolin-6-yl]-4-methylpentanamide is sourced from PubChem (CID 162721066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).