N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide

C34H32F3N5O4 — CID 11585408

IUPACN-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCCOc1ccc(-n2c(C(CCN)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C34H32F3N5O4/c1-2-45-26-15-11-25(12-16-26)42-32(40-29-8-4-3-7-28(29)33(42)44)30(17-18-38)41(22-24-6-5-19-39-21-24)31(43)20-23-9-13-27(14-10-23)46-34(35,36)37/h3-16,19,21,30H,2,17-18,20,22,38H2,1H3
InChIKeyKFPWJPHIIGISHG-UHFFFAOYSA-N
MW631.66 g/mol
LogP5.74
Rot. Bonds12

About N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide

N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 11585408) has the molecular formula C34H32F3N5O4 and a molecular weight of 631.66 g/mol. Its IUPAC name is N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID11585408
Molecular FormulaC34H32F3N5O4
Molecular Weight631.66 g/mol
Exact Mass631.24
IUPAC NameN-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCCOc1ccc(-n2c(C(CCN)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C34H32F3N5O4/c1-2-45-26-15-11-25(12-16-26)42-32(40-29-8-4-3-7-28(29)33(42)44)30(17-18-38)41(22-24-6-5-19-39-21-24)31(43)20-23-9-13-27(14-10-23)46-34(35,36)37/h3-16,19,21,30H,2,17-18,20,22,38H2,1H3
InChIKeyKFPWJPHIIGISHG-UHFFFAOYSA-N
XLogP5.74
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.66
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Amg-487
CID 24957182
Unii-FN2hyi3FM5
CID 9938965
AMG-487 metabolite M2
CID 11757854
Nbi-74330
CID 45784923
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 10
CID 57340657
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(1-isopropylpiperidin-4-yl)acetamide
CID 46883308
1-(2,4-Difluorobenzyl)-6-{[3-(Trifluoromethyl)pyridin-2-Yl]oxy}quinazolin-4(1h)-One
CID 71563398
3-{[4-Oxo-1-(2,4,6-Trifluorobenzyl)-1,4-Dihydroquinazolin-6-Yl]oxy}-N-(Pyridin-3-Yl)-2-(Trifluoromethyl)benzamide
CID 71581439
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 44455870
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-N-(pyridin-3-ylmethyl)-2-(4-(trifluoromethyl)phenyl)acetamide
CID 9938326
rac-NBI-74330
CID 10167713
2-Methoxy-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyridin-3-yl-butyl)-amide
CID 13557473

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide (CID 11585408) is N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide is CCOc1ccc(-n2c(C(CCN)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is KFPWJPHIIGISHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N5O4/c1-2-45-26-15-11-25(12-16-26)42-32(40-29-8-4-3-7-28(29)33(42)44)30(17-18-38)41(22-24-6-5-19-39-21-24)31(43)20-23-9-13-27(14-10-23)46-34(35,36)37/h3-16,19,21,30H,2,17-18,20,22,38H2,1H3.
What are the key properties of N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide?
N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 631.66 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 11585408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).